Mn2CoAs

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1017515 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Mn2CoAs

MP-ID

mp-1017515

Elements

Sites

Density

8.5506

g/cm³

Volume

47.33

Å³

Cell a

4.0603

Cell b

4.0603

Cell c

4.0603

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 5)

2θ	d (Å)	I	hkl
26.89	3.3152	2.0	(1,1,1)
44.63	2.0302	100.0	(2,1,1)
52.88	1.7313	1.1	(2,2,1)
64.96	1.4355	15.1	(2,2,0)
82.25	1.1721	29.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.07158

eV/atom

Energy/atom

-7.60347

eV/atom

Energy above Hull

0.1284

eV/atom

Uncorrected Energy

-7.6035

eV/atom

Volume/atom

11.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084520

μB/Å³

Elastic Properties

K_VRH

199.678

GPa

G_VRH

76.451

GPa

Young's Modulus E

203.395

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.612

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.381

Lame λ

148.711

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.0966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2624

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacioei aaadwjfv aaadxxdp aaaetrhz aaafckjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017515

Reference Citation

The crystal structure and related material properties of Mn2CoAs were obtained from the Materials Project database (MP-ID: mp-1017515, 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_Mn2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06031745
_cell_length_b   4.06031745
_cell_length_c   4.06031745
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CoAs
_chemical_formula_sum   'Mn2 Co1 As1'
_cell_volume   47.33310228
_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
  Mn  Mn0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  As  As3  1  0.75000000  0.75000000  0.75000000  1.0

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