Basic Information
Formula
Pr5Ge3C
MP-ID
mp-1105708
Elements
3
Sites
18
Density
6.5714
g/cm³
Volume
472.27
ų
Cell a
8.9175
Å
Cell b
8.9175
Å
Cell c
6.8576
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 19.91 | 4.4588 | 7.2 | (2,-1,-1,0) |
| 23.03 | 3.8614 | 4.9 | (2,0,-2,0) |
| 23.80 | 3.7381 | 4.5 | (2,-1,-1,1) |
| 25.99 | 3.4288 | 11.9 | (0,0,0,2) |
| 28.48 | 3.1338 | 32.1 | (1,0,-1,2) |
| 30.63 | 2.9189 | 40.3 | (3,-1,-2,0) |
| 32.95 | 2.7180 | 67.9 | (2,-1,-1,2) |
| 33.36 | 2.6858 | 100.0 | (3,-1,-2,1) |
| 34.85 | 2.5743 | 19.8 | (3,0,-3,0) |
| 35.00 | 2.5639 | 5.4 | (2,0,-2,2) |
| 40.46 | 2.2294 | 2.0 | (4,-2,-2,0) |
| 40.59 | 2.2226 | 1.6 | (3,-1,-2,2) |
| 42.19 | 2.1419 | 1.5 | (3,1,-4,0) |
| 42.19 | 2.1419 | 3.0 | (4,-1,-3,0) |
| 42.64 | 2.1202 | 10.5 | (4,-2,-2,1) |
| 43.98 | 2.0586 | 5.3 | (3,0,-3,2) |
| 44.30 | 2.0445 | 1.1 | (4,-1,-3,1) |
| 47.07 | 1.9307 | 2.3 | (4,0,-4,0) |
| 48.72 | 1.8690 | 19.1 | (4,-2,-2,2) |
| 50.22 | 1.8166 | 1.6 | (4,-1,-3,2) |
| 50.73 | 1.7997 | 30.5 | (3,-1,-2,3) |
| 51.59 | 1.7717 | 1.1 | (5,-2,-3,0) |
| 53.41 | 1.7154 | 3.4 | (5,-2,-3,1) |
| 53.45 | 1.7144 | 11.3 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.70664
eV/atom
Energy/atom
-22.77141
eV/atom
Energy above Hull
0.0798
eV/atom
Uncorrected Energy
-5.7892
eV/atom
Volume/atom
26.24
ų
c/a Ratio
0.7690
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0268
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.556
Element Family
Lanthanide
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
4.2993
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.076%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5279
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.717
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105708
Reference Citation
The crystal structure and related material properties of Pr5Ge3C were obtained from the Materials Project database (MP-ID: mp-1105708, 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_Pr5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91750177
_cell_length_b 8.91750177
_cell_length_c 6.85757900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5Ge3C
_chemical_formula_sum 'Pr10 Ge6 C2'
_cell_volume 472.26729007
_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
Pr Pr0 1 0.66666700 0.33333300 0.00000000 1.0
Pr Pr1 1 0.33333300 0.66666700 0.00000000 1.0
Pr Pr2 1 0.33333300 0.66666700 0.50000000 1.0
Pr Pr3 1 0.66666700 0.33333300 0.50000000 1.0
Pr Pr4 1 0.77770000 0.77770000 0.75000000 1.0
Pr Pr5 1 0.22230000 0.00000000 0.75000000 1.0
Pr Pr6 1 0.00000000 0.22230000 0.75000000 1.0
Pr Pr7 1 0.22230000 0.22230000 0.25000000 1.0
Pr Pr8 1 0.77770000 0.00000000 0.25000000 1.0
Pr Pr9 1 0.00000000 0.77770000 0.25000000 1.0
Ge Ge10 1 0.40966000 0.40966000 0.75000000 1.0
Ge Ge11 1 0.59034000 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.59034000 0.75000000 1.0
Ge Ge13 1 0.59034000 0.59034000 0.25000000 1.0
Ge Ge14 1 0.40966000 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.40966000 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
