Ca(CoSi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070152 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ca(CoSi)2

MP-ID

mp-1070152

Elements

Sites

Density

4.8072

g/cm³

Volume

73.96

Å³

Cell a

5.6458

Cell b

5.6458

Cell c

5.6458

α Angle

139.91

β Angle

139.91

γ Angle

57.99

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
17.96	4.9383	50.3	(1,1,-1)
32.72	2.7366	1.8	(1,-1,0)
35.81	2.5076	35.1	(2,1,-2)
36.39	2.4691	13.1	(2,2,-2)
37.58	2.3936	100.0	(2,0,-1)
46.96	1.9350	49.4	(1,-1,1)
49.74	1.8332	31.9	(3,1,-2)
50.67	1.8017	12.5	(2,0,-2)
51.98	1.7594	6.9	(3,2,-3)
55.85	1.6461	1.2	(3,3,-3)
60.43	1.5320	13.8	(3,0,-2)
60.82	1.5231	10.1	(3,1,-3)
66.26	1.4106	22.1	(4,2,-3)
68.59	1.3683	14.7	(2,-2,0)
71.56	1.3186	4.1	(3,-1,-1)
72.63	1.3018	4.8	(4,1,-3)
75.88	1.2538	1.7	(4,2,-4)
77.28	1.2346	4.9	(4,4,-4)
79.86	1.2011	3.0	(3,0,-3)
80.20	1.1968	4.0	(4,0,-2)
80.93	1.1879	17.6	(3,-1,-2)
89.35	1.0965	11.5	(4,0,-3)

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Energy Properties

Formation Energy/atom

-0.55208

eV/atom

Energy/atom

-10.76293

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7629

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.474%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3561

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.949

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Co-rich Multi-Component

Matrix Element

Co · 0.400

Related Tasks

Related computation task IDs (5)

aaacixea aaadsvml aaaemtpr aaaeuoyc aaafxhfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070152

Reference Citation

The crystal structure and related material properties of Ca(CoSi)2 were obtained from the Materials Project database (MP-ID: mp-1070152, 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(CoSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64579297
_cell_length_b   5.64579297
_cell_length_c   5.64579297
_cell_angle_alpha   139.91239988
_cell_angle_beta   139.91239988
_cell_angle_gamma   57.98633103
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CoSi)2
_chemical_formula_sum   'Ca1 Co2 Si2'
_cell_volume   73.96194600
_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
  Ca  Ca0  1  0.00000000  0.00000000  -0.00000000  1.0
  Co  Co1  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co2  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si3  1  0.63375456  0.63375456  0.00000000  1.0
  Si  Si4  1  0.36624544  0.36624544  -0.00000000  1.0

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