Basic Information
Formula
LaPmCu4
MP-ID
mp-3251250
Elements
3
Sites
6
Density
7.4986
g/cm³
Volume
119.16
ų
Cell a
5.6908
Å
Cell b
5.6908
Å
Cell c
5.6908
Å
α Angle
135.71
°
β Angle
99.44
°
γ Angle
96.90
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 24.01 | 3.7062 | 28.4 | (1,-1,0) |
| 24.19 | 3.6791 | 13.7 | (1,-1,1) |
| 33.90 | 2.6446 | 100.0 | (0,2,-1) |
| 33.90 | 2.6446 | 100.0 | (1,1,-2) |
| 34.03 | 2.6347 | 99.6 | (0,2,-2) |
| 42.13 | 2.1451 | 48.1 | (1,-1,-1) |
| 42.45 | 2.1293 | 94.0 | (2,-2,1) |
| 48.22 | 1.8874 | 32.0 | (2,2,-2) |
| 49.17 | 1.8531 | 4.2 | (2,-2,0) |
| 49.55 | 1.8396 | 2.1 | (2,-2,2) |
| 54.57 | 1.6818 | 3.3 | (1,3,-2) |
| 54.57 | 1.6818 | 1.6 | (2,2,-3) |
| 54.57 | 1.6818 | 1.6 | (3,1,-2) |
| 54.66 | 1.6793 | 1.6 | (1,3,-3) |
| 54.66 | 1.6793 | 1.6 | (3,1,-1) |
| 55.22 | 1.6635 | 24.3 | (1,-3,1) |
| 55.22 | 1.6635 | 24.3 | (3,-1,-1) |
| 55.58 | 1.6536 | 23.5 | (1,-3,3) |
| 65.92 | 1.4170 | 12.0 | (1,3,-1) |
| 65.92 | 1.4170 | 12.0 | (3,1,-3) |
| 66.16 | 1.4124 | 23.8 | (0,4,-3) |
| 66.16 | 1.4124 | 23.8 | (1,3,-4) |
| 66.62 | 1.4038 | 1.8 | (2,-2,-1) |
| 67.02 | 1.3964 | 1.8 | (3,-3,1) |
Energy Properties
Formation Energy/atom
-0.20810
eV/atom
Energy/atom
-17.32020
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.3202
eV/atom
Volume/atom
19.86
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.9833
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.755%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3702
smaller = more stable mixing
VEC
8.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.778
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251250
Reference Citation
The crystal structure and related material properties of LaPmCu4 were obtained from the Materials Project database (MP-ID: mp-3251250, 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_LaPmCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69082507
_cell_length_b 5.69082634
_cell_length_c 5.69082532
_cell_angle_alpha 135.71252947
_cell_angle_beta 99.44343970
_cell_angle_gamma 96.89674943
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPmCu4
_chemical_formula_sum 'La1 Pm1 Cu4'
_cell_volume 119.15809232
_cell_formula_units_Z 1
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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.57911721 0.24606414 0.33305306 1.0
Cu Cu3 1 0.08698992 0.75393686 0.33305406 1.0
Cu Cu4 1 0.91301108 0.24606414 0.66694794 1.0
Cu Cu5 1 0.42088279 0.75393686 0.66694694 1.0
