Ca5Ge3H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-643912 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ca5Ge3H

MP-ID

mp-643912

Elements

Sites

Density

3.2245

g/cm³

Volume

431.88

Å³

Cell a

9.0891

Cell b

9.0891

Cell c

9.0890

α Angle

129.84

β Angle

129.84

γ Angle

73.66

Space Group

I4/mcm

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
12.17	7.2753	40.5	(1,1,-1)
20.36	4.3609	62.9	(2,0,-1)
20.36	4.3609	31.4	(1,1,0)
20.37	4.3608	31.4	(1,1,-2)
23.09	3.8524	5.8	(1,-1,1)
23.09	3.8524	5.8	(1,-1,-1)
24.47	3.6377	34.2	(2,2,-2)
26.58	3.3530	1.8	(2,-1,0)
26.59	3.3530	1.8	(2,-1,-1)
26.59	3.3529	1.8	(1,0,1)
26.59	3.3529	1.8	(1,0,-2)
29.53	3.0253	11.4	(3,1,-2)
29.53	3.0253	5.7	(2,2,-1)
29.53	3.0252	5.7	(2,2,-3)
31.86	2.8090	100.0	(3,0,-1)
31.86	2.8090	50.0	(0,3,-2)
31.86	2.8090	50.0	(3,0,-2)
31.86	2.8090	100.0	(2,1,0)
31.86	2.8089	50.0	(1,2,-3)
31.86	2.8089	50.0	(2,1,-3)
32.88	2.7241	25.2	(2,-2,0)
32.88	2.7240	25.2	(0,0,2)
33.89	2.6449	36.3	(3,1,-1)
33.89	2.6449	36.3	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.65125

eV/atom

Energy/atom

-3.68372

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.6496

eV/atom

Volume/atom

23.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7200

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.556

Element Family

Alkali-AlkEarth

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5283

smaller = more stable mixing

VEC

2.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.556

Related Tasks

Related computation task IDs (5)

aaadnipy aaadrdbq aaaelsci aaaetndx aaafbtpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643912

Reference Citation

The crystal structure and related material properties of Ca5Ge3H were obtained from the Materials Project database (MP-ID: mp-643912, 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_Ca5Ge3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08911428
_cell_length_b   9.08911472
_cell_length_c   9.08897415
_cell_angle_alpha   129.84457289
_cell_angle_beta   129.84456449
_cell_angle_gamma   73.65571436
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ge3H
_chemical_formula_sum   'Ca10 Ge6 H2'
_cell_volume   431.88230568
_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  0.50000000  0.50000000  -0.00000000  1.0
  Ca  Ca1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ca  Ca2  1  0.51712603  0.01712603  0.83365357  1.0
  Ca  Ca3  1  0.18347191  0.68347191  0.16634267  1.0
  Ca  Ca4  1  0.01708588  0.18351578  0.49999653  1.0
  Ca  Ca5  1  0.68351578  0.51708588  0.49999653  1.0
  Ca  Ca6  1  0.48287397  0.98287397  0.16634643  1.0
  Ca  Ca7  1  0.81652809  0.31652809  0.83365733  1.0
  Ca  Ca8  1  0.98291412  0.81648422  0.50000347  1.0
  Ca  Ca9  1  0.31648422  0.48291412  0.50000347  1.0
  Ge  Ge10  1  0.24999417  0.25000583  0.00000000  1.0
  Ge  Ge11  1  0.75000583  0.74999417  -0.00000000  1.0
  Ge  Ge12  1  0.88374809  0.38374809  0.26749438  1.0
  Ge  Ge13  1  0.11625191  0.61625191  0.73250562  1.0
  Ge  Ge14  1  0.38377857  0.11622143  0.50000000  1.0
  Ge  Ge15  1  0.61622143  0.88377857  0.50000000  1.0
  H  H16  1  0.25000276  0.75000276  0.50000197  1.0
  H  H17  1  0.74999724  0.24999724  0.49999803  1.0

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