CuMoS4N

High-Entropy Materials HEA

MP-ID: mp-1078111 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

CuMoS4N

MP-ID

mp-1078111

Elements

Sites

Density

2.6979

g/cm³

Volume

185.73

Å³

Cell a

6.4367

Cell b

6.4367

Cell c

6.4367

α Angle

100.40

β Angle

100.40

γ Angle

129.70

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

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
15.21	5.8266	100.0	(1,-1,0)
19.48	4.5577	4.1	(1,0,-1)
21.57	4.1200	25.3	(1,-1,1)
29.22	3.0564	27.0	(2,-1,0)
30.69	2.9133	12.6	(2,-2,0)
34.42	2.6057	10.1	(2,-2,1)
36.28	2.4761	12.5	(1,1,-2)
39.55	2.2788	16.7	(2,0,-2)
42.89	2.1088	1.1	(3,-2,-1)
43.95	2.0600	2.7	(2,-2,2)
45.49	1.9941	9.6	(3,-1,-1)
46.77	1.9422	6.2	(3,-3,0)
48.24	1.8867	31.3	(2,0,-3)
49.47	1.8425	13.4	(3,-3,1)
55.87	1.6456	7.4	(3,-1,-3)
56.29	1.6344	3.4	(2,1,-3)
56.99	1.6160	5.0	(3,-3,2)
58.26	1.5836	2.3	(1,1,-4)
58.49	1.5780	5.3	(4,-3,-1)
60.59	1.5282	5.0	(4,-2,0)
63.91	1.4567	1.6	(4,-4,0)
66.12	1.4132	3.4	(4,-4,1)
67.30	1.3913	4.4	(4,-2,-3)
68.30	1.3733	1.5	(3,-3,3)

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Energy Properties

Formation Energy/atom

0.31943

eV/atom

Energy/atom

-5.37096

eV/atom

Energy above Hull

1.0200

eV/atom

Uncorrected Energy

-5.0320

eV/atom

Volume/atom

26.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6242

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.7220

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.717%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3363

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.142

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmlet aaadssyu aaaeacmt aaaeuisz aaafwxif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078111

Reference Citation

The crystal structure and related material properties of CuMoS4N were obtained from the Materials Project database (MP-ID: mp-1078111, 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

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Raw CIF Data

# generated using pymatgen
data_CuMoS4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43672327
_cell_length_b   6.43672327
_cell_length_c   6.43672327
_cell_angle_alpha   100.40424033
_cell_angle_beta   100.40424033
_cell_angle_gamma   129.70359760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMoS4N
_chemical_formula_sum   'Cu1 Mo1 S4 N1'
_cell_volume   185.72651954
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.34817900  0.42852100  0.29699600  1.0
  S  S3  1  0.13152500  0.05118300  0.70300400  1.0
  S  S4  1  0.94881700  0.65182100  0.08034300  1.0
  S  S5  1  0.57147900  0.86847500  0.91965700  1.0
  N  N6  1  0.75000000  0.25000000  0.50000000  1.0

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