Li15Cr2O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758530 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li15Cr2O12

MP-ID

mp-758530

Elements

Sites

Density

2.6527

g/cm³

Volume

250.45

Å³

Cell a

5.4533

Cell b

5.7826

Cell c

7.9677

α Angle

94.58

β Angle

90.16

γ Angle

90.14

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
11.14	7.9422	1.2	(0,0,1)
16.25	5.4533	1.3	(1,0,0)
18.28	4.8528	100.0	(0,1,-1)
19.72	4.5017	95.7	(1,0,-1)
19.74	4.4975	97.6	(0,1,1)
19.78	4.4894	96.4	(1,0,1)
22.39	3.9711	70.7	(0,0,2)
22.41	3.9666	70.4	(1,-1,0)
22.47	3.9562	69.0	(1,1,0)
30.99	2.8860	15.4	(1,1,-2)
31.01	2.8836	16.0	(1,-1,2)
31.03	2.8821	16.6	(0,2,0)
36.19	2.4821	11.8	(0,1,-3)
36.23	2.4792	11.5	(1,-2,1)
36.28	2.4762	12.3	(1,2,-1)
37.05	2.4264	11.4	(0,2,-2)
37.73	2.3843	71.1	(1,0,-3)
37.84	2.3775	68.9	(2,-1,1)
37.89	2.3748	67.9	(1,2,1)
38.54	2.3361	6.3	(0,1,3)
38.55	2.3355	6.6	(2,-1,-1)
38.68	2.3278	6.7	(2,1,1)
40.06	2.2509	4.5	(2,0,-2)
40.10	2.2488	4.5	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.06414

eV/atom

Energy/atom

-5.76468

eV/atom

Energy above Hull

0.0705

eV/atom

Uncorrected Energy

-5.3425

eV/atom

Volume/atom

8.64

Å³

c/a Ratio

1.4611

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5712

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.517

Element Family

Alkali-AlkEarth

Solute Fraction

0.483

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8905

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4039

J/mol·K

Ω Parameter

0.9409

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.472%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1841

smaller = more stable mixing

VEC

2.586

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8106

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

Li-rich Multi-Component

Matrix Element

Li · 0.517

Related Tasks

Related computation task IDs (2)

aaabtlno aaaczzsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758530

Reference Citation

The crystal structure and related material properties of Li15Cr2O12 were obtained from the Materials Project database (MP-ID: mp-758530, 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_Li15Cr2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45328600
_cell_length_b   5.78262882
_cell_length_c   7.96766602
_cell_angle_alpha   94.57760939
_cell_angle_beta   90.15685109
_cell_angle_gamma   90.13819061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li15Cr2O12
_chemical_formula_sum   'Li15 Cr2 O12'
_cell_volume   250.45172215
_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  0.99514100  0.67386300  0.64417700  1.0
  Li  Li1  1  0.12751100  0.26290400  0.62726900  1.0
  Li  Li2  1  0.20209400  0.59658600  0.91785200  1.0
  Li  Li3  1  0.18776700  0.94740500  0.30378800  1.0
  Li  Li4  1  0.30278200  0.56025500  0.20881400  1.0
  Li  Li5  1  0.33636500  0.90429300  0.58379000  1.0
  Li  Li6  1  0.37489800  0.19769900  0.87508600  1.0
  Li  Li7  1  0.50219800  0.19372400  0.16649800  1.0
  Li  Li8  1  0.62692200  0.78705400  0.10619000  1.0
  Li  Li9  1  0.66554200  0.07524700  0.43233700  1.0
  Li  Li10  1  0.69071100  0.47240000  0.79382100  1.0
  Li  Li11  1  0.78184800  0.04072000  0.71301000  1.0
  Li  Li12  1  0.84986400  0.43008700  0.07264000  1.0
  Li  Li13  1  0.85641500  0.72447700  0.36304300  1.0
  Li  Li14  1  0.99521700  0.32222200  0.34863000  1.0
  Cr  Cr15  1  0.49722400  0.49496500  0.50085600  1.0
  Cr  Cr16  1  0.00171700  0.00036700  0.99848600  1.0
  O  O17  1  0.12408200  0.99996400  0.77190900  1.0
  O  O18  1  0.17085100  0.30562400  0.06531600  1.0
  O  O19  1  0.18911700  0.66293500  0.42616200  1.0
  O  O20  1  0.28551600  0.85902000  0.07845700  1.0
  O  O21  1  0.33964600  0.19613200  0.42985500  1.0
  O  O22  1  0.35745900  0.48161900  0.71998700  1.0
  O  O23  1  0.63884800  0.49949300  0.26509900  1.0
  O  O24  1  0.66186400  0.79074500  0.55979300  1.0
  O  O25  1  0.72096900  0.16650100  0.93975200  1.0
  O  O26  1  0.80076200  0.33120600  0.57661000  1.0
  O  O27  1  0.86468100  0.70304100  0.93526500  1.0
  O  O28  1  0.85413200  0.00123000  0.22866000  1.0

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