Li3CrH12(CO3)6

High-Entropy Materials HEA

MP-ID: mp-805888 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3CrH12(CO3)6

MP-ID

mp-805888

Elements

Sites

Density

1.7729

g/cm³

Volume

833.53

Å³

Cell a

9.4276

Cell b

12.0256

Cell c

8.1227

α Angle

104.51

β Angle

109.44

γ Angle

92.02

Space Group

P-1

Point Group

-1

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
7.66	11.5433	8.0	(0,1,0)
10.04	8.8146	8.1	(1,0,0)
11.81	7.4907	100.0	(1,-1,0)
12.03	7.3568	4.3	(0,0,1)
12.66	6.9920	15.5	(1,0,-1)
13.41	6.6040	57.6	(1,1,0)
13.71	6.4606	33.6	(1,1,-1)
15.35	5.7716	36.6	(0,2,0)
15.99	5.5439	35.3	(0,1,1)
17.24	5.1446	6.5	(1,-2,0)
17.88	4.9607	20.0	(1,-1,1)
18.23	4.8656	27.0	(1,0,1)
18.28	4.8524	2.4	(1,2,-1)
19.45	4.5645	9.9	(1,2,0)
19.48	4.5561	24.5	(2,0,-1)
20.15	4.4073	22.4	(2,0,0)
20.62	4.3081	1.3	(2,-1,0)
20.68	4.2942	2.3	(2,1,-1)
21.24	4.1839	15.2	(2,-1,-1)
21.49	4.1353	52.0	(1,-2,-1)
21.56	4.1221	1.2	(1,1,1)
22.06	4.0289	30.5	(0,2,1)
22.12	4.0180	5.6	(1,1,-2)
22.51	3.9499	1.4	(2,1,0)

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Energy Properties

Formation Energy/atom

0.00540

eV/atom

Energy/atom

-5.00888

eV/atom

Energy above Hull

1.6408

eV/atom

Uncorrected Energy

-4.6498

eV/atom

Volume/atom

10.42

Å³

c/a Ratio

0.8616

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6701

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.450

Element Family

Metalloid-Nonmetal

Solute Fraction

0.550

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2916

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7382

J/mol·K

Ω Parameter

1.0811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7574

smaller = more stable mixing

VEC

2.925

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8025

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtwds aaabwcul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-805888

Reference Citation

The crystal structure and related material properties of Li3CrH12(CO3)6 were obtained from the Materials Project database (MP-ID: mp-805888, 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_Li3CrH12(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42754700
_cell_length_b   12.02556137
_cell_length_c   8.12267404
_cell_angle_alpha   104.51166416
_cell_angle_beta   109.44382488
_cell_angle_gamma   92.01573709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrH12(CO3)6
_chemical_formula_sum   'Li6 Cr2 H24 C12 O36'
_cell_volume   833.53397490
_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  0.11192900  0.98495900  0.06961500  1.0
  Li  Li1  1  0.40394400  0.03712100  0.10418400  1.0
  Li  Li2  1  0.07393900  0.42977200  0.20974300  1.0
  Li  Li3  1  0.92606100  0.57022800  0.79025700  1.0
  Li  Li4  1  0.59605600  0.96287900  0.89581600  1.0
  Li  Li5  1  0.88807100  0.01504100  0.93038500  1.0
  Cr  Cr6  1  0.71225500  0.70184400  0.33255400  1.0
  Cr  Cr7  1  0.28774500  0.29815600  0.66744600  1.0
  H  H8  1  0.88204800  0.34948300  0.03700200  1.0
  H  H9  1  0.50928900  0.86897800  0.21610500  1.0
  H  H10  1  0.21384800  0.70791900  0.17763000  1.0
  H  H11  1  0.26147700  0.53660200  0.12230000  1.0
  H  H12  1  0.86664200  0.27731900  0.17203600  1.0
  H  H13  1  0.98515000  0.70144600  0.33497600  1.0
  H  H14  1  0.38806500  0.83672500  0.42719500  1.0
  H  H15  1  0.44181800  0.69542900  0.46106100  1.0
  H  H16  1  0.08131700  0.70050200  0.45611000  1.0
  H  H17  1  0.83337400  0.40350200  0.40487200  1.0
  H  H18  1  0.50500700  0.04560700  0.34396900  1.0
  H  H19  1  0.74069700  0.23391800  0.40105200  1.0
  H  H20  1  0.25930300  0.76608200  0.59894800  1.0
  H  H21  1  0.49499300  0.95439300  0.65603100  1.0
  H  H22  1  0.16662600  0.59649800  0.59512800  1.0
  H  H23  1  0.91868300  0.29949800  0.54389000  1.0
  H  H24  1  0.55818200  0.30457100  0.53893900  1.0
  H  H25  1  0.61193500  0.16327500  0.57280500  1.0
  H  H26  1  0.01485000  0.29855400  0.66502400  1.0
  H  H27  1  0.13335800  0.72268100  0.82796400  1.0
  H  H28  1  0.73852300  0.46339800  0.87770000  1.0
  H  H29  1  0.78615200  0.29208100  0.82237000  1.0
  H  H30  1  0.49071100  0.13102200  0.78389500  1.0
  H  H31  1  0.11795200  0.65051700  0.96299800  1.0
  C  C32  1  0.73762800  0.86978100  0.11664100  1.0
  C  C33  1  0.86105700  0.86528800  0.16640600  1.0
  C  C34  1  0.59823200  0.34218700  0.15834300  1.0
  C  C35  1  0.51359600  0.40925600  0.27015700  1.0
  C  C36  1  0.18941500  0.24701200  0.37738000  1.0
  C  C37  1  0.22440800  0.07152100  0.36407700  1.0
  C  C38  1  0.77559200  0.92847900  0.63592300  1.0
  C  C39  1  0.81058500  0.75298800  0.62262000  1.0
  C  C40  1  0.48640400  0.59074400  0.72984300  1.0
  C  C41  1  0.40176800  0.65781300  0.84165700  1.0
  C  C42  1  0.13894300  0.13471200  0.83359400  1.0
  C  C43  1  0.26237200  0.13021900  0.88335900  1.0
  O  O44  1  0.72605900  0.93469500  0.01697200  1.0
  O  O45  1  0.94130300  0.91914100  0.09959900  1.0
  O  O46  1  0.65581300  0.80240200  0.18398000  1.0
  O  O47  1  0.19115300  0.57489200  0.12051600  1.0
  O  O48  1  0.20301100  0.94481500  0.23878100  1.0
  O  O49  1  0.45447900  0.93667700  0.26181200  1.0
  O  O50  1  0.91684800  0.28818200  0.09293200  1.0
  O  O51  1  0.56777500  0.18212400  0.06882800  1.0
  O  O52  1  0.69444500  0.46157300  0.16752300  1.0
  O  O53  1  0.86854200  0.80275500  0.27485500  1.0
  O  O54  1  0.42028700  0.30159200  0.26950400  1.0
  O  O55  1  0.54979800  0.57982500  0.35671300  1.0
  O  O56  1  0.03216900  0.62872600  0.35814500  1.0
  O  O57  1  0.14029600  0.25720600  0.26352200  1.0
  O  O58  1  0.72691700  0.92853300  0.51217400  1.0
  O  O59  1  0.81818200  0.27058200  0.36998400  1.0
  O  O60  1  0.39447500  0.77950800  0.50317100  1.0
  O  O61  1  0.78651200  0.63013000  0.48845400  1.0
  O  O62  1  0.21348800  0.36987000  0.51154600  1.0
  O  O63  1  0.60552500  0.22049200  0.49682900  1.0
  O  O64  1  0.18181800  0.72941800  0.63001600  1.0
  O  O65  1  0.27308300  0.07146700  0.48782600  1.0
  O  O66  1  0.85970400  0.74279400  0.73647800  1.0
  O  O67  1  0.96783100  0.37127400  0.64185500  1.0
  O  O68  1  0.45020200  0.42017500  0.64328700  1.0
  O  O69  1  0.57971300  0.69840800  0.73049600  1.0
  O  O70  1  0.13145800  0.19724500  0.72514500  1.0
  O  O71  1  0.30555500  0.53842700  0.83247700  1.0
  O  O72  1  0.43222500  0.81787600  0.93117200  1.0
  O  O73  1  0.08315200  0.71181800  0.90706800  1.0
  O  O74  1  0.54552100  0.06332300  0.73818800  1.0
  O  O75  1  0.79698900  0.05518500  0.76121900  1.0
  O  O76  1  0.80884700  0.42510800  0.87948400  1.0
  O  O77  1  0.34418700  0.19759800  0.81602000  1.0
  O  O78  1  0.05869700  0.08085900  0.90040100  1.0
  O  O79  1  0.27394100  0.06530500  0.98302800  1.0

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