CaSiNi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10797 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaSiNi2

MP-ID

mp-10797

Elements

Sites

Density

4.6014

g/cm³

Volume

133.92

Å³

Cell a

3.9506

Cell b

3.9506

Cell c

9.9084

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
17.90	4.9542	92.7	(0,0,0,2)
26.04	3.4213	11.8	(1,-1,0,0)
26.04	3.4213	23.6	(1,0,-1,0)
27.58	3.2339	1.1	(1,-1,0,1)
36.27	2.4771	29.9	(0,0,0,4)
37.86	2.3762	100.0	(1,0,-1,3)
45.19	2.0064	3.7	(1,0,-1,4)
45.94	1.9753	59.0	(2,-1,-1,0)
45.94	1.9753	29.5	(1,1,-2,0)
49.69	1.8348	24.0	(2,-1,-1,2)
49.69	1.8348	12.0	(1,1,-2,2)
53.43	1.7148	13.9	(1,0,-1,5)
53.57	1.7106	1.5	(2,-2,0,0)
53.57	1.7106	3.0	(2,0,-2,0)
59.89	1.5444	12.6	(1,-2,1,4)
59.89	1.5444	25.1	(2,-1,-1,4)
61.00	1.5190	7.4	(2,-2,0,3)
61.00	1.5190	14.8	(2,0,-2,3)
62.45	1.4872	3.2	(1,0,-1,6)
72.23	1.3080	14.8	(1,-1,0,7)
72.23	1.3080	7.4	(1,0,-1,7)
73.07	1.2949	3.4	(2,-2,0,5)
73.07	1.2949	1.7	(2,0,-2,5)
73.19	1.2931	1.0	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.54457

eV/atom

Energy/atom

-5.29237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4855

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

2.5081

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

78.964

GPa

G_VRH

41.191

GPa

Young's Modulus E

105.269

GPa

Poisson Ratio ν

0.278

Pugh Ratio K/G

1.917

Vickers Hardness Est.

5.223

GPa

Ductility

Brittle

Anisotropy

1.889

Lame λ

51.503

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

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

0.3179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3926

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.548

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.8890

Homogeneous Poisson ν

0.2780

Debye Temperature

387.8

Sound Velocity

3,332.7

m/s

Homogeneity

0.2780

Related Tasks

Related computation task IDs (5)

aaadmmhm aaadrdgj aaaemtqc aaaeumhl aaafwygv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10797

Reference Citation

The crystal structure and related material properties of CaSiNi2 were obtained from the Materials Project database (MP-ID: mp-10797, 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_CaSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95055584
_cell_length_b   3.95055643
_cell_length_c   9.90838653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiNi2
_chemical_formula_sum   'Ca2 Si2 Ni4'
_cell_volume   133.92140430
_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  0.66666700  0.33333300  0.75000000  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.25000000  1.0
  Si  Si2  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni4  1  0.66666700  0.33333300  0.46059257  1.0
  Ni  Ni5  1  0.33333300  0.66666700  0.53940743  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.96059257  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.03940743  1.0

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