Co2Mo4N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-644838 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Co2Mo4N

MP-ID

mp-644838

Elements

Sites

Density

9.7311

g/cm³

Volume

351.96

Å³

Cell a

7.9250

Cell b

7.9247

Cell c

7.9250

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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
13.68	6.4710	3.1	(1,0,0)
13.68	6.4709	3.1	(0,0,1)
13.69	6.4706	3.1	(0,1,0)
13.69	6.4706	3.1	(1,1,1)
27.57	3.2355	3.9	(2,0,0)
27.57	3.2355	4.0	(0,0,2)
27.57	3.2353	4.0	(0,2,0)
27.57	3.2353	4.0	(2,2,2)
31.94	2.8019	2.6	(0,2,2)
31.94	2.8019	2.6	(2,2,0)
31.94	2.8019	2.6	(2,0,2)
34.89	2.5713	16.2	(2,0,-1)
34.89	2.5713	16.3	(1,0,-2)
34.89	2.5713	16.2	(2,-1,0)
34.89	2.5713	16.2	(3,1,1)
34.89	2.5713	16.2	(0,1,-2)
34.89	2.5713	16.2	(1,1,3)
34.89	2.5712	16.2	(1,-2,0)
34.89	2.5712	16.2	(0,2,-1)
34.89	2.5712	16.2	(3,2,2)
34.89	2.5712	16.2	(2,2,3)
34.90	2.5711	16.2	(1,3,1)
34.90	2.5711	16.2	(2,3,2)
39.38	2.2878	26.9	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.19554

eV/atom

Energy/atom

-9.62236

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1126

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0009

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3619

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.672

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.727

Family

Interstitial Alloy

Matrix Element

Mo · 0.571

Related Tasks

Related computation task IDs (1)

aaagalft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644838

Reference Citation

The crystal structure and related material properties of Co2Mo4N were obtained from the Materials Project database (MP-ID: mp-644838, 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_Co2Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92504428
_cell_length_b   7.92472496
_cell_length_c   7.92502291
_cell_angle_alpha   60.00134416
_cell_angle_beta   60.00273567
_cell_angle_gamma   60.00146904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2Mo4N
_chemical_formula_sum   'Co8 Mo16 N4'
_cell_volume   351.95702318
_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
  Co  Co0  1  0.24277181  0.91904243  0.91910676  1.0
  Co  Co1  1  0.91906530  0.24277154  0.91909579  1.0
  Co  Co2  1  0.91908227  0.91904570  0.91911338  1.0
  Co  Co3  1  0.91909024  0.91905457  0.24276349  1.0
  Co  Co4  1  0.00731868  0.33092511  0.33086277  1.0
  Co  Co5  1  0.33088323  0.33091186  0.00732505  1.0
  Co  Co6  1  0.33090270  0.00732444  0.33087086  1.0
  Co  Co7  1  0.33089573  0.33091734  0.33086350  1.0
  Mo  Mo8  1  0.69016021  0.30985444  0.69019854  1.0
  Mo  Mo9  1  0.62504152  0.12498779  0.12498436  1.0
  Mo  Mo10  1  0.55979270  0.55981897  0.94017067  1.0
  Mo  Mo11  1  0.55983957  0.94014866  0.55980716  1.0
  Mo  Mo12  1  0.94015197  0.94020029  0.55980623  1.0
  Mo  Mo13  1  0.94012977  0.55984807  0.55978876  1.0
  Mo  Mo14  1  0.94016514  0.55981907  0.94022124  1.0
  Mo  Mo15  1  0.69018049  0.30982307  0.30980546  1.0
  Mo  Mo16  1  0.30983056  0.69017651  0.30977254  1.0
  Mo  Mo17  1  0.12498578  0.12498526  0.62504498  1.0
  Mo  Mo18  1  0.30984654  0.30980664  0.69018700  1.0
  Mo  Mo19  1  0.30986218  0.69015620  0.69022757  1.0
  Mo  Mo20  1  0.69022132  0.69018766  0.30982070  1.0
  Mo  Mo21  1  0.12498628  0.62504604  0.12498380  1.0
  Mo  Mo22  1  0.12498628  0.12498427  0.12498394  1.0
  Mo  Mo23  1  0.55981001  0.94018468  0.94019304  1.0
  N  N24  1  0.62500746  0.62499666  0.62500938  1.0
  N  N25  1  0.12499261  0.62499148  0.62500370  1.0
  N  N26  1  0.62499661  0.12499857  0.62499840  1.0
  N  N27  1  0.62500301  0.62499268  0.12499093  1.0

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