Li4Pr4Pt3Rh
MP-ID: mp-3293948 · Space group: Pm (#6)
Basic Information
Formula
Li4Pr4Pt3Rh
MP-ID
mp-3293948
Elements
4
Sites
12
Density
8.3420
g/cm³
Volume
254.71
ų
Cell a
4.0955
Å
Cell b
7.2058
Å
Cell c
8.6307
Å
α Angle
90.24
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 | 8.6306 | 5.6 | (0,0,1) |
| 12.28 | 7.2058 | 3.9 | (0,1,0) |
| 15.99 | 5.5426 | 13.2 | (0,1,-1) |
| 16.06 | 5.5202 | 30.2 | (0,1,1) |
| 20.58 | 4.3153 | 27.9 | (0,0,2) |
| 21.70 | 4.0955 | 1.4 | (1,0,0) |
| 23.99 | 3.7090 | 48.8 | (0,1,-2) |
| 24.05 | 3.7001 | 1.9 | (1,0,1) |
| 24.08 | 3.6955 | 44.5 | (0,1,2) |
| 24.71 | 3.6029 | 7.1 | (0,2,0) |
| 25.01 | 3.5606 | 2.3 | (1,1,0) |
| 26.77 | 3.3297 | 5.3 | (0,2,-1) |
| 26.85 | 3.3200 | 15.1 | (0,2,1) |
| 27.07 | 3.2939 | 71.3 | (1,1,-1) |
| 27.11 | 3.2891 | 73.6 | (1,1,1) |
| 30.08 | 2.9706 | 1.7 | (1,0,2) |
| 31.09 | 2.8769 | 1.0 | (0,0,3) |
| 32.30 | 2.7713 | 9.2 | (0,2,-2) |
| 32.44 | 2.7601 | 9.4 | (0,2,2) |
| 32.57 | 2.7492 | 23.8 | (1,1,-2) |
| 32.64 | 2.7437 | 23.7 | (1,1,2) |
| 33.12 | 2.7051 | 22.4 | (1,2,0) |
| 33.49 | 2.6756 | 25.6 | (0,1,-3) |
| 33.59 | 2.6680 | 14.1 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.75635
eV/atom
Energy/atom
-26.23652
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.2365
eV/atom
Volume/atom
21.23
ų
c/a Ratio
2.1074
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293948
Reference Citation
The crystal structure and related material properties of Li4Pr4Pt3Rh were obtained from the Materials Project database (MP-ID: mp-3293948, 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_Li4Pr4Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09552690
_cell_length_b 7.20584195
_cell_length_c 8.63071359
_cell_angle_alpha 90.23649723
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Pr4Pt3Rh
_chemical_formula_sum 'Li4 Pr4 Pt3 Rh1'
_cell_volume 254.70502883
_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
Li Li0 1 0.25000000 0.62528190 0.55259651 1.0
Li Li1 1 0.75000000 0.37741678 0.44524941 1.0
Li Li2 1 0.75000000 0.87763828 0.05523855 1.0
Li Li3 1 0.25000000 0.12395307 0.94830592 1.0
Pr Pr4 1 0.25000000 0.55033352 0.18255550 1.0
Pr Pr5 1 0.75000000 0.44773559 0.80994803 1.0
Pr Pr6 1 0.75000000 0.95602235 0.68396036 1.0
Pr Pr7 1 0.25000000 0.05267365 0.32130973 1.0
Pt Pt8 1 0.25000000 0.74598992 0.87840628 1.0
Pt Pt9 1 0.75000000 0.25299193 0.12060613 1.0
Pt Pt10 1 0.75000000 0.75169295 0.37858642 1.0
Rh Rh11 1 0.25000000 0.23826606 0.62323816 1.0
