Ca2AgGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983566 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca2AgGe

MP-ID

mp-983566

Elements

Sites

Density

4.4822

g/cm³

Volume

96.57

Å³

Cell a

5.1497

Cell b

5.1497

Cell c

5.1497

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
21.13	4.2048	2.2	(1,0,0)
21.13	4.2048	6.7	(0,1,0)
24.45	3.6414	11.6	(0,1,1)
24.45	3.6414	11.6	(1,1,0)
24.45	3.6414	11.6	(1,0,1)
34.84	2.5749	33.3	(1,0,-1)
34.84	2.5749	33.3	(1,-1,0)
34.84	2.5749	100.0	(2,1,1)
34.84	2.5749	33.3	(0,1,-1)
41.11	2.1959	1.1	(1,2,2)
43.02	2.1024	2.7	(2,0,0)
43.02	2.1024	5.4	(0,2,0)
43.02	2.1024	2.7	(2,2,2)
50.10	1.8207	11.3	(0,2,2)
50.10	1.8207	11.3	(2,2,0)
50.10	1.8207	11.3	(2,0,2)
56.51	1.6285	2.4	(1,-1,-2)
56.51	1.6285	1.2	(2,1,-1)
56.51	1.6285	1.2	(1,3,2)
56.51	1.6285	2.4	(1,2,3)
56.51	1.6285	1.2	(3,2,1)
56.51	1.6285	3.7	(3,1,2)
56.51	1.6285	1.2	(1,-1,2)
56.51	1.6285	1.2	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.50640

eV/atom

Energy/atom

-12.83251

eV/atom

Energy above Hull

0.0562

eV/atom

Uncorrected Energy

-12.8325

eV/atom

Volume/atom

24.14

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

K_VRH

43.252

GPa

G_VRH

8.029

GPa

Young's Modulus E

22.683

GPa

Poisson Ratio ν

0.413

Pugh Ratio K/G

5.387

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-38.075

Lame λ

37.899

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.2219

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4858

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.553

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.471

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-38.0750

Homogeneous Poisson ν

0.4130

Debye Temperature

156.3

Sound Velocity

1,517.7

m/s

Homogeneity

0.4130

Related Tasks

Related computation task IDs (5)

aaadnxqm aaadwebl aaaehioo aaaetdcj aaafsllq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983566

Reference Citation

The crystal structure and related material properties of Ca2AgGe were obtained from the Materials Project database (MP-ID: mp-983566, 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_Ca2AgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14974373
_cell_length_b   5.14974374
_cell_length_c   5.14974301
_cell_angle_alpha   59.99998587
_cell_angle_beta   60.00006096
_cell_angle_gamma   60.00004692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgGe
_chemical_formula_sum   'Ca2 Ag1 Ge1'
_cell_volume   96.56997143
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  -0.00000000  1.0
  Ag  Ag2  1  0.25000000  0.25000000  0.25000000  1.0
  Ge  Ge3  1  0.75000000  0.75000000  0.75000000  1.0

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