LiSb2P5O18

High-Entropy Materials HEA

MP-ID: mp-935791 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiSb2P5O18

MP-ID

mp-935791

Elements

Sites

Density

3.5367

g/cm³

Volume

651.05

Å³

Cell a

9.7246

Cell b

10.2032

Cell c

6.6090

α Angle

93.28

β Angle

92.90

γ Angle

95.12

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.72	10.1429	18.8	(0,1,0)
13.22	6.6971	45.4	(1,1,0)
13.44	6.5878	3.9	(0,0,1)
15.58	5.6884	6.8	(0,1,-1)
15.85	5.5924	43.5	(1,0,-1)
16.49	5.3745	10.4	(0,1,1)
16.70	5.3078	7.2	(1,0,1)
17.49	5.0715	100.0	(0,2,0)
18.07	4.9103	69.1	(1,-1,1)
18.11	4.8988	6.4	(1,-1,-1)
18.12	4.8959	41.1	(1,1,-1)
18.35	4.8353	17.2	(2,0,0)
18.99	4.6723	56.6	(1,-2,0)
19.60	4.5303	10.4	(2,-1,0)
19.64	4.5195	26.5	(1,1,1)
21.07	4.2161	3.4	(2,1,0)
21.44	4.1449	65.8	(0,2,-1)
22.19	4.0067	2.0	(2,0,-1)
22.78	3.9032	1.1	(0,2,1)
23.00	3.8664	18.5	(1,-2,1)
23.42	3.7977	1.2	(2,0,1)
23.67	3.7581	44.0	(1,-2,-1)
24.20	3.6781	2.2	(2,1,-1)
24.23	3.6731	1.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

1.05794

eV/atom

Energy/atom

-3.80005

eV/atom

Energy above Hull

3.4524

eV/atom

Uncorrected Energy

-3.3244

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.192

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8942

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4347

J/mol·K

Ω Parameter

0.2755

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.168%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6975

smaller = more stable mixing

VEC

4.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6451

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbghz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-935791

Reference Citation

The crystal structure and related material properties of LiSb2P5O18 were obtained from the Materials Project database (MP-ID: mp-935791, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiSb2P5O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72458000
_cell_length_b   10.20320301
_cell_length_c   6.60902335
_cell_angle_alpha   93.28101892
_cell_angle_beta   92.90424542
_cell_angle_gamma   95.11666238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSb2P5O18
_chemical_formula_sum   'Li2 Sb4 P10 O36'
_cell_volume   651.04949248
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.69476700  0.11204300  0.18653400  1.0
  Li  Li1  1  0.30523300  0.88795700  0.81346600  1.0
  Sb  Sb2  1  0.58765600  0.76257100  0.65550400  1.0
  Sb  Sb3  1  0.41234400  0.23742900  0.34449600  1.0
  Sb  Sb4  1  0.04156200  0.66058400  0.22657800  1.0
  Sb  Sb5  1  0.95843800  0.33941600  0.77342200  1.0
  P  P6  1  0.90594300  0.83584100  0.72510400  1.0
  P  P7  1  0.41221000  0.21121400  0.01124100  1.0
  P  P8  1  0.09405700  0.16415900  0.27489600  1.0
  P  P9  1  0.64777100  0.27444700  0.59836100  1.0
  P  P10  1  0.21354700  0.52211600  0.96797700  1.0
  P  P11  1  0.78645300  0.47788400  0.03202300  1.0
  P  P12  1  0.58779000  0.78878600  0.98875900  1.0
  P  P13  1  0.35222900  0.72555300  0.40163900  1.0
  P  P14  1  0.18357900  0.17759200  0.57375400  1.0
  P  P15  1  0.81642100  0.82240800  0.42624600  1.0
  O  O16  1  0.03850500  0.96761800  0.19425100  1.0
  O  O17  1  0.60571600  0.07534300  0.66294600  1.0
  O  O18  1  0.75408900  0.37228100  0.15543900  1.0
  O  O19  1  0.67415900  0.59274200  0.96038200  1.0
  O  O20  1  0.90692800  0.64197200  0.06681900  1.0
  O  O21  1  0.49042400  0.21616900  0.16892900  1.0
  O  O22  1  0.80201200  0.31472400  0.61430600  1.0
  O  O23  1  0.51254700  0.26001800  0.91488600  1.0
  O  O24  1  0.17652900  0.66225300  0.09445000  1.0
  O  O25  1  0.31320300  0.27895500  0.52366700  1.0
  O  O26  1  0.57830900  0.45499500  0.66105400  1.0
  O  O27  1  0.79707000  0.99632500  0.33907800  1.0
  O  O28  1  0.76556000  0.77328300  0.75633900  1.0
  O  O29  1  0.48745300  0.73998200  0.08511400  1.0
  O  O30  1  0.40279000  0.75160700  0.56054700  1.0
  O  O31  1  0.19798800  0.68527600  0.38569400  1.0
  O  O32  1  0.31481300  0.03496600  0.98295400  1.0
  O  O33  1  0.42169100  0.54500500  0.33894600  1.0
  O  O34  1  0.09571000  0.10301300  0.43016700  1.0
  O  O35  1  0.90429000  0.89698700  0.56983300  1.0
  O  O36  1  0.82347100  0.33774700  0.90555000  1.0
  O  O37  1  0.20293000  0.00367500  0.66092200  1.0
  O  O38  1  0.24591100  0.62771900  0.84456000  1.0
  O  O39  1  0.09307200  0.35802800  0.93318100  1.0
  O  O40  1  0.68679700  0.72104500  0.47633300  1.0
  O  O41  1  0.39428400  0.92465700  0.33705400  1.0
  O  O42  1  0.96149500  0.03238200  0.80574900  1.0
  O  O43  1  0.98674200  0.65137200  0.75379900  1.0
  O  O44  1  0.01325800  0.34862800  0.24620100  1.0
  O  O45  1  0.09301100  0.34160100  0.63158100  1.0
  O  O46  1  0.90698900  0.65839900  0.36841900  1.0
  O  O47  1  0.50957600  0.78383100  0.83107100  1.0
  O  O48  1  0.59721000  0.24839300  0.43945300  1.0
  O  O49  1  0.68518700  0.96503400  0.01704600  1.0
  O  O50  1  0.32584100  0.40725800  0.03961800  1.0
  O  O51  1  0.23444000  0.22671700  0.24366100  1.0

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