Ca(BeGe)2
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-31209 · Space group: P4/nmm (#129)
Basic Information
Formula
Ca(BeGe)2
MP-ID
mp-31209
Elements
3
Sites
10
Density
4.2074
g/cm³
Volume
160.54
ų
Cell a
4.0296
Å
Cell b
4.0296
Å
Cell c
9.8866
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.94 | 9.8866 | 15.5 | (0,0,1) |
| 17.94 | 4.9433 | 7.9 | (0,0,2) |
| 23.85 | 3.7316 | 5.1 | (1,0,1) |
| 27.06 | 3.2955 | 48.2 | (0,0,3) |
| 28.58 | 3.1234 | 45.7 | (1,0,2) |
| 31.39 | 2.8494 | 7.4 | (1,1,0) |
| 32.71 | 2.7379 | 100.0 | (1,1,1) |
| 35.18 | 2.5511 | 49.6 | (1,0,3) |
| 36.35 | 2.4717 | 2.6 | (0,0,4) |
| 36.39 | 2.4686 | 94.0 | (1,1,2) |
| 44.99 | 2.0148 | 61.7 | (2,0,0) |
| 45.89 | 1.9773 | 7.2 | (0,0,5) |
| 45.97 | 1.9742 | 1.3 | (2,0,1) |
| 48.77 | 1.8671 | 34.0 | (1,1,4) |
| 48.81 | 1.8658 | 2.5 | (2,0,2) |
| 51.48 | 1.7751 | 23.7 | (1,0,5) |
| 51.55 | 1.7729 | 1.5 | (2,1,1) |
| 53.29 | 1.7190 | 29.5 | (2,0,3) |
| 54.17 | 1.6931 | 15.4 | (2,1,2) |
| 55.79 | 1.6478 | 1.6 | (0,0,6) |
| 56.66 | 1.6245 | 2.1 | (1,1,5) |
| 58.36 | 1.5811 | 21.1 | (2,1,3) |
| 59.16 | 1.5617 | 2.2 | (2,0,4) |
| 60.72 | 1.5252 | 6.5 | (1,0,6) |
Energy Properties
Formation Energy/atom
-0.26136
eV/atom
Energy/atom
-4.00745
eV/atom
Energy above Hull
0.0280
eV/atom
Uncorrected Energy
-4.0075
eV/atom
Volume/atom
16.05
ų
c/a Ratio
2.4535
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
71.325
GPa
GVRH
48.951
GPa
Young's Modulus E
119.512
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.457
Vickers Hardness Est.
9.539
GPa
Ductility
Ductile
Anisotropy
0.750
Lame λ
38.691
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
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
1.0061
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.796%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3723
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.608
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.449
Family
Be-rich Multi-Component
Matrix Element
Be · 0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7500
Homogeneous Poisson ν
0.2210
Debye Temperature
445.3
K
Sound Velocity
3,774.2
m/s
Homogeneity
0.2210
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31209
Reference Citation
The crystal structure and related material properties of Ca(BeGe)2 were obtained from the Materials Project database (MP-ID: mp-31209, 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_Ca(BeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02963500
_cell_length_b 4.02963500
_cell_length_c 9.88658700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BeGe)2
_chemical_formula_sum 'Ca2 Be4 Ge4'
_cell_volume 160.53798678
_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 0.00000000 0.74568300 1.0
Ca Ca1 1 0.00000000 0.50000000 0.25431700 1.0
Be Be2 1 0.00000000 0.50000000 0.86466300 1.0
Be Be3 1 0.50000000 0.00000000 0.13533700 1.0
Be Be4 1 0.50000000 0.50000000 0.50000000 1.0
Be Be5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge8 1 0.50000000 0.00000000 0.36765700 1.0
Ge Ge9 1 0.00000000 0.50000000 0.63234300 1.0
