LiMnCo4As3

高熵材料 HEA

MP-ID: mp-3295531 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiMnCo4As3

MP-ID

mp-3295531

Elements

Sites

Density

7.3743

g/cm³

Volume

470.51

Å³

Cell a

3.6720

Cell b

10.4925

Cell c

12.2121

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.12	7.9584	19.5	(0,1,1)
14.51	6.1060	29.9	(0,0,2)
16.80	5.2774	2.2	(0,1,2)
16.90	5.2462	2.0	(0,2,0)
18.41	4.8203	65.7	(0,2,1)
22.34	3.9792	19.9	(0,2,2)
23.44	3.7951	9.3	(0,1,3)
25.70	3.4659	24.5	(1,1,0)
26.51	3.3623	1.5	(0,3,1)
26.74	3.3342	56.2	(1,1,1)
28.36	3.1468	5.7	(1,0,2)
29.25	3.0530	18.9	(0,0,4)
29.43	3.0349	29.8	(0,3,2)
29.64	3.0142	2.8	(1,1,2)
30.49	2.9314	1.3	(0,1,4)
33.97	2.6389	3.7	(1,1,3)
34.99	2.5646	2.4	(0,4,1)
35.44	2.5326	1.9	(1,3,0)
37.16	2.4194	21.0	(1,2,3)
37.82	2.3788	1.1	(0,1,5)
38.34	2.3476	43.9	(1,0,4)
38.48	2.3393	100.0	(1,3,2)
39.33	2.2910	35.1	(1,1,4)
40.93	2.2050	2.5	(0,4,3)

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Energy Properties

Formation Energy/atom

-0.33652

eV/atom

Energy/atom

-13.01759

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0176

eV/atom

Volume/atom

13.07

Å³

c/a Ratio

3.3257

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.1234

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

1.1144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3616

smaller = more stable mixing

VEC

5.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295531

Reference Citation

The crystal structure and related material properties of LiMnCo4As3 were obtained from the Materials Project database (MP-ID: mp-3295531, 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_LiMnCo4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67201094
_cell_length_b   10.49245414
_cell_length_c   12.21204662
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCo4As3
_chemical_formula_sum   'Li4 Mn4 Co16 As12'
_cell_volume   470.51069513
_cell_formula_units_Z   4
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  0.25000000  0.57488304  0.70885759  1.0
  Li  Li1  1  0.25000000  0.92511696  0.20885759  1.0
  Li  Li2  1  0.75000000  0.42511696  0.29114241  1.0
  Li  Li3  1  0.75000000  0.07488304  0.79114241  1.0
  Mn  Mn4  1  0.25000000  0.70434756  0.98865189  1.0
  Mn  Mn5  1  0.25000000  0.79565244  0.48865189  1.0
  Mn  Mn6  1  0.75000000  0.29565244  0.01134811  1.0
  Mn  Mn7  1  0.75000000  0.20434756  0.51134811  1.0
  Co  Co8  1  0.25000000  0.40653901  0.48851424  1.0
  Co  Co9  1  0.25000000  0.09346099  0.98851424  1.0
  Co  Co10  1  0.75000000  0.59346099  0.51148576  1.0
  Co  Co11  1  0.75000000  0.90653901  0.01148576  1.0
  Co  Co12  1  0.25000000  0.21613273  0.16972956  1.0
  Co  Co13  1  0.25000000  0.28386727  0.66972956  1.0
  Co  Co14  1  0.75000000  0.78386727  0.83027044  1.0
  Co  Co15  1  0.75000000  0.71613273  0.33027044  1.0
  Co  Co16  1  0.25000000  0.87521420  0.69857676  1.0
  Co  Co17  1  0.25000000  0.62478580  0.19857676  1.0
  Co  Co18  1  0.75000000  0.12478580  0.30142324  1.0
  Co  Co19  1  0.75000000  0.37521420  0.80142324  1.0
  Co  Co20  1  0.25000000  0.45837263  0.93304088  1.0
  Co  Co21  1  0.25000000  0.04162737  0.43304088  1.0
  Co  Co22  1  0.75000000  0.54162737  0.06695912  1.0
  Co  Co23  1  0.75000000  0.95837263  0.56695912  1.0
  As  As24  1  0.25000000  0.42450916  0.12175242  1.0
  As  As25  1  0.25000000  0.07549084  0.62175242  1.0
  As  As26  1  0.75000000  0.57549084  0.87824758  1.0
  As  As27  1  0.75000000  0.92450916  0.37824758  1.0
  As  As28  1  0.25000000  0.25511748  0.85697643  1.0
  As  As29  1  0.25000000  0.24488252  0.35697643  1.0
  As  As30  1  0.75000000  0.74488252  0.14302357  1.0
  As  As31  1  0.75000000  0.75511748  0.64302357  1.0
  As  As32  1  0.25000000  0.58735233  0.38304367  1.0
  As  As33  1  0.25000000  0.91264767  0.88304367  1.0
  As  As34  1  0.75000000  0.41264767  0.61695633  1.0
  As  As35  1  0.75000000  0.08735233  0.11695633  1.0

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