CoMoP2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025557 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CoMoP2

MP-ID

mp-1025557

Elements

Sites

Density

6.8991

g/cm³

Volume

104.37

Å³

Cell a

3.2941

Cell b

3.2941

Cell c

11.1064

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
15.96	5.5532	5.1	(0,0,0,2)
31.36	2.8528	34.8	(1,-1,0,0)
31.36	2.8528	69.6	(1,0,-1,0)
32.24	2.7766	20.7	(0,0,0,4)
32.40	2.7631	13.1	(1,0,-1,1)
35.37	2.5376	15.7	(1,0,-1,2)
39.89	2.2597	4.6	(1,-1,0,3)
39.89	2.2597	9.1	(1,0,-1,3)
45.59	1.9898	50.0	(1,-1,0,4)
45.59	1.9898	100.0	(1,0,-1,4)
49.22	1.8511	2.8	(0,0,0,6)
55.82	1.6471	36.5	(2,-1,-1,0)
55.82	1.6471	18.2	(1,1,-2,0)
65.43	1.4264	3.9	(2,-2,0,0)
65.43	1.4264	7.7	(2,0,-2,0)
65.94	1.4166	9.8	(2,-1,-1,4)
65.94	1.4166	4.9	(1,1,-2,4)
67.46	1.3883	8.5	(0,0,0,8)
67.56	1.3866	3.4	(1,0,-1,7)
67.84	1.3816	1.7	(2,0,-2,2)
70.79	1.3310	1.6	(2,0,-2,3)
74.83	1.2688	10.9	(2,-2,0,4)
74.83	1.2688	21.7	(2,0,-2,4)
76.28	1.2483	5.6	(1,-1,0,8)

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Energy Properties

Formation Energy/atom

-0.61558

eV/atom

Energy/atom

-14.94317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9432

eV/atom

Volume/atom

13.05

Å³

c/a Ratio

3.3716

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

212.426

GPa

G_VRH

119.819

GPa

Young's Modulus E

302.569

GPa

Poisson Ratio ν

0.263

Pugh Ratio K/G

1.773

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.265

Lame λ

132.547

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

1.3886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1305

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmnjl aaadsayb aaaemapn aaaeusfb aaafdgpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025557

Reference Citation

The crystal structure and related material properties of CoMoP2 were obtained from the Materials Project database (MP-ID: mp-1025557, 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_CoMoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29414340
_cell_length_b   3.29414340
_cell_length_c   11.10635471
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoMoP2
_chemical_formula_sum   'Co2 Mo2 P4'
_cell_volume   104.37274644
_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
  Co  Co0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Co  Co1  1  -0.00000000  0.00000000  0.50000000  1.0
  Mo  Mo2  1  -0.00000000  0.00000000  0.75000000  1.0
  Mo  Mo3  1  -0.00000000  0.00000000  0.25000000  1.0
  P  P4  1  0.66666700  0.33333300  0.89119286  1.0
  P  P5  1  0.33333300  0.66666700  0.10880714  1.0
  P  P6  1  0.33333300  0.66666700  0.39119286  1.0
  P  P7  1  0.66666700  0.33333300  0.60880714  1.0

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