CsNpCuS3

高熵材料 HEA

MP-ID: mp-862802 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CsNpCuS3

MP-ID

mp-862802

Elements

Sites

Density

5.5402

g/cm³

Volume

317.50

Å³

Cell a

7.9973

Cell b

7.9973

Cell c

10.1989

α Angle

90.00

β Angle

90.00

γ Angle

150.87

Space Group

Cmcm

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
11.43	7.7403	100.0	(1,-1,0)
17.39	5.0994	1.9	(0,0,2)
20.86	4.2584	96.4	(1,-1,2)
22.85	3.8927	17.8	(1,0,0)
22.98	3.8702	59.8	(2,-2,0)
24.48	3.6368	13.5	(1,0,1)
24.60	3.6184	3.0	(2,-2,1)
28.13	3.1722	39.1	(2,-1,0)
28.68	3.1126	2.6	(1,-1,3)
28.85	3.0942	63.2	(1,0,2)
29.49	3.0291	52.4	(2,-1,1)
33.26	2.6936	57.8	(2,-1,2)
34.77	2.5801	1.3	(3,-3,0)
35.04	2.5606	13.8	(1,0,3)
35.20	2.5497	37.9	(0,0,4)
36.63	2.4534	14.9	(3,-2,0)
37.12	2.4217	11.1	(1,-1,4)
38.83	2.3193	11.2	(2,-1,3)
39.13	2.3022	26.6	(3,-3,2)
40.82	2.2108	55.1	(3,-2,2)
42.38	2.1329	13.5	(1,0,4)
42.46	2.1292	33.1	(2,-2,4)
45.08	2.0109	23.5	(1,1,0)
45.65	1.9873	16.5	(2,-1,4)

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Energy Properties

Formation Energy/atom

-1.43601

eV/atom

Energy/atom

-6.49720

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2457

eV/atom

Volume/atom

26.46

Å³

c/a Ratio

1.2753

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.8768

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6935

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachvad aaaddcex aaadraqq aaaeudgb aaafxfww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862802

Reference Citation

The crystal structure and related material properties of CsNpCuS3 were obtained from the Materials Project database (MP-ID: mp-862802, 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_CsNpCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99727422
_cell_length_b   7.99727422
_cell_length_c   10.19887200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.87292978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNpCuS3
_chemical_formula_sum   'Cs2 Np2 Cu2 S6'
_cell_volume   317.49758701
_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
  Cs  Cs0  1  0.74041100  0.25958900  0.25000000  1.0
  Cs  Cs1  1  0.25958900  0.74041100  0.75000000  1.0
  Np  Np2  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.46542000  0.53458000  0.25000000  1.0
  Cu  Cu5  1  0.53458000  0.46542000  0.75000000  1.0
  S  S6  1  0.38798400  0.61201600  0.44242300  1.0
  S  S7  1  0.05124400  0.94875600  0.25000000  1.0
  S  S8  1  0.38798400  0.61201600  0.05757700  1.0
  S  S9  1  0.61201600  0.38798400  0.94242300  1.0
  S  S10  1  0.94875600  0.05124400  0.75000000  1.0
  S  S11  1  0.61201600  0.38798400  0.55757700  1.0

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