Basic Information
Formula
Ca7Pr3Rh4
MP-ID
mp-3295420
Elements
3
Sites
14
Density
4.5619
g/cm³
Volume
405.82
ų
Cell a
8.7393
Å
Cell b
8.9053
Å
Cell c
7.4981
Å
α Angle
83.28
°
β Angle
82.80
°
γ Angle
44.55
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 10.94 | 8.0906 | 55.7 | (1,1,0) |
| 11.91 | 7.4331 | 13.4 | (0,0,1) |
| 14.19 | 6.2424 | 100.0 | (0,1,0) |
| 14.47 | 6.1197 | 50.7 | (1,0,0) |
| 15.09 | 5.8707 | 9.1 | (1,1,1) |
| 17.23 | 5.1477 | 6.1 | (1,1,-1) |
| 18.19 | 4.8766 | 10.6 | (0,1,1) |
| 18.21 | 4.8708 | 30.7 | (1,0,1) |
| 18.92 | 4.6895 | 57.2 | (0,1,-1) |
| 19.34 | 4.5907 | 18.6 | (1,0,-1) |
| 20.87 | 4.2572 | 1.2 | (1,2,0) |
| 21.45 | 4.1418 | 7.3 | (2,1,0) |
| 21.97 | 4.0453 | 3.1 | (2,2,0) |
| 23.06 | 3.8575 | 37.3 | (1,2,1) |
| 23.43 | 3.7964 | 21.8 | (2,1,1) |
| 23.62 | 3.7666 | 1.4 | (2,2,1) |
| 23.94 | 3.7165 | 5.4 | (0,0,2) |
| 25.02 | 3.5589 | 3.0 | (1,1,2) |
| 25.08 | 3.5500 | 1.6 | (1,2,-1) |
| 25.73 | 3.4626 | 3.5 | (2,1,-1) |
| 26.66 | 3.3436 | 1.5 | (1,-1,0) |
| 27.31 | 3.2651 | 20.9 | (1,0,2) |
| 27.44 | 3.2506 | 19.9 | (0,1,2) |
| 27.70 | 3.2208 | 4.7 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.40969
eV/atom
Energy/atom
-17.12575
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.1258
eV/atom
Volume/atom
28.99
ų
c/a Ratio
0.8580
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5259
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001300
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.476
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295420
Reference Citation
The crystal structure and related material properties of Ca7Pr3Rh4 were obtained from the Materials Project database (MP-ID: mp-3295420, 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_Ca7Pr3Rh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73933750
_cell_length_b 8.90530644
_cell_length_c 7.49805180
_cell_angle_alpha 83.28337249
_cell_angle_beta 82.79933710
_cell_angle_gamma 44.54960082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7Pr3Rh4
_chemical_formula_sum 'Ca7 Pr3 Rh4'
_cell_volume 405.82477994
_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
Ca Ca0 1 0.01552525 0.80720665 0.91562380 1.0
Ca Ca1 1 0.19843031 0.98540359 0.58473714 1.0
Ca Ca2 1 0.98969541 0.19059629 0.08574767 1.0
Ca Ca3 1 0.80636529 0.00934641 0.41347708 1.0
Ca Ca4 1 0.35944685 0.20593108 0.81901339 1.0
Ca Ca5 1 0.79034873 0.64370470 0.68517301 1.0
Ca Ca6 1 0.63299931 0.80060525 0.17968572 1.0
Pr Pr7 1 0.20044193 0.36739960 0.32190400 1.0
Pr Pr8 1 0.57157768 0.42961828 0.74658439 1.0
Pr Pr9 1 0.43774056 0.56735718 0.24977446 1.0
Rh Rh10 1 0.19040523 0.58940120 0.57028094 1.0
Rh Rh11 1 0.39653740 0.80289700 0.92530306 1.0
Rh Rh12 1 0.82615888 0.40385305 0.42139550 1.0
Rh Rh13 1 0.58432615 0.19667772 0.08129886 1.0
