Basic Information
Formula
PrCuGe2
MP-ID
mp-978092
Elements
3
Sites
8
Density
7.4378
g/cm³
Volume
156.16
ų
Cell a
8.8946
Å
Cell b
8.8946
Å
Cell c
4.2070
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
27.98
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 10.25 | 8.6308 | 1.5 | (1,1,0) |
| 23.53 | 3.7816 | 4.2 | (1,1,1) |
| 25.86 | 3.4448 | 3.2 | (2,1,0) |
| 29.66 | 3.0124 | 6.7 | (2,2,1) |
| 30.16 | 2.9628 | 18.8 | (1,0,1) |
| 31.09 | 2.8769 | 5.3 | (3,3,0) |
| 33.28 | 2.6922 | 40.0 | (3,2,0) |
| 33.63 | 2.6653 | 100.0 | (2,1,1) |
| 37.89 | 2.3748 | 25.2 | (3,3,1) |
| 39.75 | 2.2677 | 5.4 | (3,2,1) |
| 42.02 | 2.1504 | 29.6 | (1,-1,0) |
| 43.00 | 2.1035 | 27.7 | (0,0,2) |
| 47.35 | 1.9199 | 16.1 | (4,4,1) |
| 47.69 | 1.9069 | 3.6 | (4,3,1) |
| 48.71 | 1.8693 | 1.3 | (2,0,1) |
| 50.86 | 1.7953 | 1.1 | (2,1,2) |
| 52.22 | 1.7517 | 13.6 | (5,4,0) |
| 52.27 | 1.7502 | 2.6 | (3,1,1) |
| 53.18 | 1.7224 | 2.4 | (4,2,0) |
| 54.00 | 1.6980 | 2.3 | (3,3,2) |
| 55.43 | 1.6576 | 18.2 | (3,2,2) |
| 56.94 | 1.6171 | 3.8 | (5,4,1) |
| 57.85 | 1.5940 | 14.4 | (4,2,1) |
| 61.69 | 1.5037 | 18.5 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.63749
eV/atom
Energy/atom
-17.63617
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6362
eV/atom
Volume/atom
19.52
ų
c/a Ratio
0.4730
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
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
1.7968
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.172%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3679
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978092
Reference Citation
The crystal structure and related material properties of PrCuGe2 were obtained from the Materials Project database (MP-ID: mp-978092, 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_PrCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89463743
_cell_length_b 8.89463743
_cell_length_c 4.20696862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 27.98145421
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe2
_chemical_formula_sum 'Pr2 Cu2 Ge4'
_cell_volume 156.16027953
_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 0.10452376 0.10452376 0.25000000 1.0
Pr Pr1 1 0.89547724 0.89547724 0.75000100 1.0
Cu Cu2 1 0.32358853 0.32358853 0.25000000 1.0
Cu Cu3 1 0.67641147 0.67641147 0.75000100 1.0
Ge Ge4 1 0.75088209 0.75088209 0.25000000 1.0
Ge Ge5 1 0.24911791 0.24911791 0.75000100 1.0
Ge Ge6 1 0.46101447 0.46101447 0.25000000 1.0
Ge Ge7 1 0.53898453 0.53898453 0.75000100 1.0
