Basic Information
Formula
Y5Ge3C
MP-ID
mp-1178768
Elements
3
Sites
18
Density
5.5163
g/cm³
Volume
406.06
ų
Cell a
8.4879
Å
Cell b
8.4879
Å
Cell c
6.5054
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.96
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.92 | 4.2466 | 1.9 | (1,1,-2,0) |
| 20.93 | 4.2440 | 3.8 | (2,-1,-1,0) |
| 27.42 | 3.2527 | 38.1 | (0,0,0,2) |
| 30.04 | 2.9747 | 29.8 | (1,0,-1,2) |
| 30.04 | 2.9744 | 14.8 | (1,-1,0,2) |
| 32.20 | 2.7800 | 25.1 | (2,1,-3,0) |
| 32.21 | 2.7787 | 25.7 | (3,-1,-2,0) |
| 32.22 | 2.7780 | 25.0 | (3,-2,-1,0) |
| 34.74 | 2.5823 | 50.2 | (1,1,-2,2) |
| 34.75 | 2.5817 | 100.0 | (2,-1,-1,2) |
| 35.10 | 2.5563 | 77.1 | (2,1,-3,1) |
| 35.12 | 2.5554 | 77.0 | (3,-1,-2,1) |
| 35.13 | 2.5548 | 38.4 | (2,-3,1,1) |
| 35.13 | 2.5548 | 38.4 | (3,-2,-1,1) |
| 36.66 | 2.4513 | 30.1 | (3,0,-3,0) |
| 36.68 | 2.4498 | 14.9 | (3,-3,0,0) |
| 36.90 | 2.4362 | 14.5 | (2,0,-2,2) |
| 36.91 | 2.4356 | 7.5 | (2,-2,0,2) |
| 42.58 | 2.1233 | 1.3 | (2,2,-4,0) |
| 42.61 | 2.1220 | 2.6 | (4,-2,-2,0) |
| 42.79 | 2.1133 | 1.5 | (2,1,-3,2) |
| 42.80 | 2.1128 | 1.5 | (3,-1,-2,2) |
| 42.81 | 2.1124 | 1.6 | (3,-2,-1,2) |
| 44.41 | 2.0399 | 4.7 | (3,1,-4,0) |
Energy Properties
Formation Energy/atom
-0.71819
eV/atom
Energy/atom
-6.90103
eV/atom
Energy above Hull
0.0120
eV/atom
Uncorrected Energy
-17.8785
eV/atom
Volume/atom
22.56
ų
c/a Ratio
0.7664
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.7212
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001780
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.556
Element Family
4d-TM
Solute Fraction
0.444
Interstitial Fraction
0.111
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
0.2401
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.005%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4854
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-59.312
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1178768
Reference Citation
The crystal structure and related material properties of Y5Ge3C were obtained from the Materials Project database (MP-ID: mp-1178768, 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_Y5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48791735
_cell_length_b 8.48791765
_cell_length_c 6.50542078
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95927595
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Ge3C
_chemical_formula_sum 'Y10 Ge6 C2'
_cell_volume 406.05643296
_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
Y Y0 1 0.66642165 0.33357910 0.50000134 1.0
Y Y1 1 0.33357910 0.66642165 0.50000134 1.0
Y Y2 1 0.33357835 0.66642090 0.00000134 1.0
Y Y3 1 0.66642090 0.33357835 0.00000134 1.0
Y Y4 1 0.77905545 0.77905545 0.24999920 1.0
Y Y5 1 0.22078668 -0.00002583 0.24999700 1.0
Y Y6 1 -0.00002583 0.22078668 0.24999700 1.0
Y Y7 1 0.22094455 0.22094455 0.74999920 1.0
Y Y8 1 0.77921332 0.00002583 0.74999700 1.0
Y Y9 1 0.00002583 0.77921332 0.74999700 1.0
Ge Ge10 1 0.40932123 0.40932123 0.24999524 1.0
Ge Ge11 1 0.59013056 0.00000958 0.25000481 1.0
Ge Ge12 1 0.00000958 0.59013056 0.25000481 1.0
Ge Ge13 1 0.59067877 0.59067877 0.74999524 1.0
Ge Ge14 1 0.40986944 0.99999042 0.75000481 1.0
Ge Ge15 1 0.99999042 0.40986944 0.75000481 1.0
C C16 1 0.00000108 0.00000108 0.49999825 1.0
C C17 1 0.99999892 0.99999892 0.99999825 1.0
