Li8NbFe7(PO4)12

High-Entropy Materials HEA

MP-ID: mp-776163 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8NbFe7(PO4)12

MP-ID

mp-776163

Elements

Sites

Density

2.9746

g/cm³

Volume

937.30

Å³

Cell a

8.6915

Cell b

8.8119

Cell c

12.2382

α Angle

90.13

β Angle

90.10

γ Angle

90.10

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.22	12.2381	5.0	(0,0,1)
10.04	8.8118	2.7	(0,1,0)
10.18	8.6915	2.6	(1,0,0)
12.36	7.1590	1.8	(0,1,-1)
12.39	7.1431	1.9	(0,1,1)
12.48	7.0921	1.4	(1,0,-1)
12.50	7.0804	2.2	(1,0,1)
14.30	6.1936	1.4	(1,-1,0)
14.33	6.1823	1.2	(1,1,0)
14.48	6.1191	19.9	(0,0,2)
16.04	5.5271	22.1	(1,-1,1)
16.04	5.5253	11.7	(1,-1,-1)
16.04	5.5246	21.7	(1,1,-1)
16.08	5.5117	11.3	(1,1,1)
20.15	4.4059	72.0	(0,2,0)
20.39	4.3553	86.7	(1,1,-2)
20.40	4.3538	87.1	(1,-1,2)
20.41	4.3521	86.7	(1,-1,-2)
20.44	4.3457	86.8	(2,0,0)
20.45	4.3427	85.4	(1,1,2)
21.42	4.1485	9.1	(0,2,-1)
21.45	4.1424	3.3	(0,2,1)
22.80	3.9004	54.7	(2,-1,0)
22.83	3.8947	35.5	(2,1,0)

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Energy Properties

Formation Energy/atom

-2.49747

eV/atom

Energy/atom

-7.59156

eV/atom

Energy above Hull

0.0114

eV/atom

Uncorrected Energy

-6.9499

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

1.4081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

37.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1063

J/mol·K

Ω Parameter

0.3363

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.336%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8784

smaller = more stable mixing

VEC

4.224

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.084

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeduol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776163

Reference Citation

The crystal structure and related material properties of Li8NbFe7(PO4)12 were obtained from the Materials Project database (MP-ID: mp-776163, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li8NbFe7(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69151000
_cell_length_b   8.81186566
_cell_length_c   12.23817032
_cell_angle_alpha   90.13394830
_cell_angle_beta   90.10039034
_cell_angle_gamma   90.10449558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8NbFe7(PO4)12
_chemical_formula_sum   'Li8 Nb1 Fe7 P12 O48'
_cell_volume   937.29654372
_cell_formula_units_Z   1
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  0.21722200  0.72285200  0.18161500  1.0
  Li  Li1  1  0.21808500  0.77800200  0.81877600  1.0
  Li  Li2  1  0.28269600  0.22246700  0.31788300  1.0
  Li  Li3  1  0.28218600  0.27706300  0.68271600  1.0
  Li  Li4  1  0.71653200  0.72495100  0.31640100  1.0
  Li  Li5  1  0.71737100  0.78474200  0.68247100  1.0
  Li  Li6  1  0.78399200  0.22193000  0.18140500  1.0
  Li  Li7  1  0.78532500  0.27514800  0.82450400  1.0
  Nb  Nb8  1  0.75307800  0.46153900  0.61312300  1.0
  Fe  Fe9  1  0.24841100  0.96022200  0.61288200  1.0
  Fe  Fe10  1  0.24863700  0.54174100  0.38644200  1.0
  Fe  Fe11  1  0.25104400  0.04102500  0.11284000  1.0
  Fe  Fe12  1  0.25154200  0.45872700  0.88785400  1.0
  Fe  Fe13  1  0.74887100  0.54135600  0.11239400  1.0
  Fe  Fe14  1  0.74812900  0.96005400  0.88909900  1.0
  Fe  Fe15  1  0.75081100  0.03817500  0.38663100  1.0
  P  P16  1  0.04430800  0.24575500  0.49664500  1.0
  P  P17  1  0.46129100  0.74976300  0.00034700  1.0
  P  P18  1  0.53916500  0.25030900  0.00073400  1.0
  P  P19  1  0.96333800  0.75349000  0.49757700  1.0
  P  P20  1  0.10519200  0.39268400  0.14694500  1.0
  P  P21  1  0.10575400  0.10677900  0.85314800  1.0
  P  P22  1  0.38990500  0.60625600  0.64672100  1.0
  P  P23  1  0.39407300  0.89322900  0.35347400  1.0
  P  P24  1  0.60291200  0.10286200  0.64608200  1.0
  P  P25  1  0.60303500  0.39189900  0.34923200  1.0
  P  P26  1  0.89713200  0.60962500  0.85472600  1.0
  P  P27  1  0.89491400  0.89259000  0.14705100  1.0
  O  O28  1  0.05599300  0.64071800  0.43030300  1.0
  O  O29  1  0.05496600  0.85764700  0.57204200  1.0
  O  O30  1  0.07323600  0.89582500  0.15588200  1.0
  O  O31  1  0.07337100  0.60492200  0.84314900  1.0
  O  O32  1  0.14559200  0.16431800  0.58115800  1.0
  O  O33  1  0.14772600  0.33837600  0.42000400  1.0
  O  O34  1  0.15468500  0.43419700  0.03054500  1.0
  O  O35  1  0.15557200  0.06626900  0.96951800  1.0
  O  O36  1  0.16193600  0.23257300  0.17940100  1.0
  O  O37  1  0.16158100  0.26771800  0.82068100  1.0
  O  O38  1  0.17375700  0.51430800  0.22535300  1.0
  O  O39  1  0.17405100  0.98608600  0.77441800  1.0
  O  O40  1  0.32592900  0.01370900  0.27428500  1.0
  O  O41  1  0.32577300  0.48529300  0.72543200  1.0
  O  O42  1  0.34017700  0.76749400  0.68042500  1.0
  O  O43  1  0.33704900  0.73264800  0.32018800  1.0
  O  O44  1  0.34657100  0.56692100  0.52923700  1.0
  O  O45  1  0.34401900  0.93473300  0.46971200  1.0
  O  O46  1  0.35259200  0.83744000  0.07926100  1.0
  O  O47  1  0.35291100  0.66191200  0.92107900  1.0
  O  O48  1  0.42689400  0.10728400  0.65713500  1.0
  O  O49  1  0.42681500  0.39424100  0.34512200  1.0
  O  O50  1  0.44324400  0.14274100  0.07106100  1.0
  O  O51  1  0.44390400  0.35742900  0.92929400  1.0
  O  O52  1  0.55670900  0.64299500  0.07157800  1.0
  O  O53  1  0.55677000  0.85694600  0.92920700  1.0
  O  O54  1  0.57266600  0.60076000  0.65544900  1.0
  O  O55  1  0.57227500  0.89589200  0.34393900  1.0
  O  O56  1  0.64690600  0.33838900  0.08031400  1.0
  O  O57  1  0.64708600  0.16286300  0.92112600  1.0
  O  O58  1  0.65511800  0.06789600  0.53010500  1.0
  O  O59  1  0.65688400  0.42989900  0.47126400  1.0
  O  O60  1  0.66359500  0.23309800  0.32042000  1.0
  O  O61  1  0.66360600  0.26847200  0.67788900  1.0
  O  O62  1  0.67552500  0.51544400  0.27726100  1.0
  O  O63  1  0.67512500  0.98863700  0.72628700  1.0
  O  O64  1  0.82615600  0.01331100  0.22578800  1.0
  O  O65  1  0.82780900  0.48639400  0.77227400  1.0
  O  O66  1  0.83824400  0.73203500  0.17921700  1.0
  O  O67  1  0.83617300  0.76642100  0.81919900  1.0
  O  O68  1  0.84298800  0.56390900  0.96815000  1.0
  O  O69  1  0.84496500  0.93314900  0.03065800  1.0
  O  O70  1  0.85233800  0.65956900  0.57799200  1.0
  O  O71  1  0.84975900  0.83617300  0.42147500  1.0
  O  O72  1  0.92707800  0.10412400  0.84455400  1.0
  O  O73  1  0.92677300  0.39570500  0.15559900  1.0
  O  O74  1  0.94280900  0.14090000  0.42935000  1.0
  O  O75  1  0.93934700  0.35698600  0.56650500  1.0

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