Ca(NiS2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045498 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ca(NiS2)2

MP-ID

mp-1045498

Elements

Sites

Density

3.6005

g/cm³

Volume

263.55

Å³

Cell a

7.0388

Cell b

7.0873

Cell c

7.1649

α Angle

89.13

β Angle

119.12

γ Angle

118.41

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
14.75	6.0064	80.6	(0,0,1)
14.81	5.9818	81.4	(0,1,0)
15.31	5.7861	19.6	(1,0,-1)
15.48	5.7235	16.2	(1,-1,0)
17.74	5.0001	13.5	(0,1,-1)
23.76	3.7442	3.2	(0,1,1)
25.32	3.5181	6.3	(2,-1,-1)
28.19	3.1655	1.7	(1,0,1)
29.11	3.0678	3.7	(2,0,-1)
29.26	3.0523	4.3	(2,-1,0)
29.28	3.0501	9.8	(0,1,-2)
29.38	3.0405	10.1	(0,2,-1)
29.59	3.0194	4.9	(2,-1,-2)
29.75	3.0032	5.2	(0,0,2)
29.80	2.9984	5.2	(2,-2,-1)
29.87	2.9909	5.0	(0,2,0)
30.91	2.8930	3.9	(2,0,-2)
31.26	2.8618	3.3	(2,-2,0)
34.56	2.5953	100.0	(2,0,0)
35.43	2.5335	93.2	(2,-2,-2)
35.92	2.5000	92.1	(0,2,-2)
38.75	2.3239	1.1	(2,1,-2)
39.01	2.3088	2.2	(2,1,-1)
39.07	2.3054	1.6	(2,0,-3)

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Energy Properties

Formation Energy/atom

-0.90633

eV/atom

Energy/atom

-5.20854

eV/atom

Energy above Hull

0.2353

eV/atom

Uncorrected Energy

-4.9211

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

1.0179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

0.1008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5576

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.977

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmqp aaadvjiz aaaefpea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045498

Reference Citation

The crystal structure and related material properties of Ca(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-1045498, 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_Ca(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03876300
_cell_length_b   7.08724967
_cell_length_c   7.16485426
_cell_angle_alpha   89.12715110
_cell_angle_beta   119.11696814
_cell_angle_gamma   118.40919523
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NiS2)2
_chemical_formula_sum   'Ca2 Ni4 S8'
_cell_volume   263.54754051
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  S  S6  1  0.05803800  0.77860300  0.31942500  1.0
  S  S7  1  0.02370300  0.76219900  0.72664600  1.0
  S  S8  1  0.45451400  0.18215200  0.72579600  1.0
  S  S9  1  0.52619600  0.24406000  0.24398000  1.0
  S  S10  1  0.54548600  0.81784800  0.27420400  1.0
  S  S11  1  0.97629700  0.23780100  0.27335400  1.0
  S  S12  1  0.47380400  0.75594000  0.75602000  1.0
  S  S13  1  0.94196200  0.22139700  0.68057500  1.0

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