CaNiGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077470 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CaNiGe

MP-ID

mp-1077470

Elements

Sites

Density

4.9694

g/cm³

Volume

114.56

Å³

Cell a

4.1543

Cell b

4.1543

Cell c

6.6379

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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 24)

2θ	d (Å)	I	hkl
13.34	6.6379	100.0	(0,0,1)
25.29	3.5215	13.7	(1,0,1)
30.43	2.9375	13.1	(1,1,0)
33.36	2.6862	21.3	(1,1,1)
34.59	2.5930	51.7	(1,0,2)
40.78	2.2126	1.2	(0,0,3)
41.03	2.1997	84.8	(1,1,2)
43.57	2.0771	57.5	(2,0,0)
45.77	1.9823	18.0	(2,0,1)
51.05	1.7891	4.7	(2,1,1)
51.72	1.7674	19.3	(1,1,3)
55.36	1.6595	1.1	(0,0,4)
56.79	1.6211	23.2	(2,1,2)
60.03	1.5411	17.2	(1,0,4)
61.20	1.5144	1.2	(2,0,3)
63.32	1.4688	17.7	(2,2,0)
64.49	1.4449	6.1	(1,1,4)
65.04	1.4341	6.0	(2,2,1)
71.00	1.3276	1.9	(0,0,5)
71.87	1.3137	2.1	(3,1,0)
72.97	1.2965	1.8	(2,0,4)
73.48	1.2887	3.4	(3,1,1)
74.20	1.2780	5.0	(3,0,2)
77.06	1.2376	16.0	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.54833

eV/atom

Energy/atom

-4.68459

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5222

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

1.5979

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

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.991%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4544

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.326

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Related Tasks

Related computation task IDs (5)

aaadmjlk aaadsaqd aaaemuqn aaaeutuw aaafxibr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077470

Reference Citation

The crystal structure and related material properties of CaNiGe were obtained from the Materials Project database (MP-ID: mp-1077470, 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_CaNiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15426199
_cell_length_b   4.15426199
_cell_length_c   6.63787675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiGe
_chemical_formula_sum   'Ca2 Ni2 Ge2'
_cell_volume   114.55576458
_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  0.50000000  0.32051597  1.0
  Ca  Ca1  1  0.50000000  -0.00000000  0.67948403  1.0
  Ni  Ni2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  -0.00000000  1.0
  Ge  Ge4  1  -0.00000000  0.50000000  0.81514419  1.0
  Ge  Ge5  1  0.50000000  0.00000000  0.18485581  1.0

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