PrMg12
传统材料 TRAMP-ID: mp-30776 · Space group: I4/mmm (#139)
Basic Information
Formula
PrMg12
MP-ID
mp-30776
Elements
2
Sites
13
Density
2.3194
g/cm³
Volume
309.69
ų
Cell a
5.9054
Å
Cell b
7.8178
Å
Cell c
7.8178
Å
α Angle
81.78
°
β Angle
67.87
°
γ Angle
67.87
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 12.22 | 7.2417 | 100.0 | (0,1,0) |
| 17.31 | 5.1235 | 13.9 | (0,1,1) |
| 17.32 | 5.1197 | 20.8 | (1,0,0) |
| 17.33 | 5.1178 | 13.8 | (0,1,-1) |
| 17.34 | 5.1151 | 41.6 | (1,1,0) |
| 17.34 | 5.1134 | 20.8 | (1,1,1) |
| 24.58 | 3.6221 | 16.4 | (1,0,-1) |
| 24.58 | 3.6221 | 16.4 | (1,-1,0) |
| 24.59 | 3.6209 | 30.0 | (0,2,0) |
| 24.60 | 3.6195 | 32.6 | (1,1,-1) |
| 24.61 | 3.6177 | 32.6 | (1,2,1) |
| 24.61 | 3.6173 | 16.3 | (1,2,0) |
| 24.61 | 3.6173 | 16.3 | (1,0,2) |
| 27.53 | 3.2400 | 27.7 | (0,2,1) |
| 27.55 | 3.2372 | 27.5 | (0,2,-1) |
| 30.21 | 2.9585 | 29.1 | (1,-1,-1) |
| 30.25 | 2.9549 | 29.0 | (1,2,2) |
| 30.25 | 2.9543 | 29.0 | (1,2,-1) |
| 30.25 | 2.9543 | 29.0 | (1,-1,2) |
| 30.27 | 2.9527 | 34.6 | (2,1,1) |
| 32.74 | 2.7351 | 10.1 | (2,1,0) |
| 32.77 | 2.7332 | 10.1 | (2,2,1) |
| 35.03 | 2.5618 | 43.5 | (0,2,2) |
| 35.03 | 2.5614 | 25.3 | (1,0,-2) |
Energy Properties
Formation Energy/atom
-0.00991
eV/atom
Energy/atom
-1.88384
eV/atom
Energy above Hull
0.0208
eV/atom
Uncorrected Energy
-6.1643
eV/atom
Volume/atom
23.82
ų
c/a Ratio
1.3238
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
Mg · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.751
Family
Mg-based Alloy
Matrix Element
Mg · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30776
Reference Citation
The crystal structure and related material properties of PrMg12 were obtained from the Materials Project database (MP-ID: mp-30776, 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_PrMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90539448
_cell_length_b 7.81780120
_cell_length_c 7.81780077
_cell_angle_alpha 81.78448272
_cell_angle_beta 67.86684937
_cell_angle_gamma 67.86684208
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMg12
_chemical_formula_sum 'Pr1 Mg12'
_cell_volume 309.69293587
_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
Pr Pr0 1 0.00000000 -0.00000000 -0.00000000 1.0
Mg Mg1 1 0.50000000 -0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 -0.00000000 1.0
Mg Mg3 1 0.50000000 0.50000000 -0.00000000 1.0
Mg Mg4 1 0.00000000 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.35257258 0.64762395 0.64762395 1.0
Mg Mg6 1 1.00000000 0.35231320 0.64768680 1.0
Mg Mg7 1 0.00000000 0.64768680 0.35231320 1.0
Mg Mg8 1 0.64742742 0.35237605 0.35237605 1.0
Mg Mg9 1 0.28804498 0.21194755 0.21194755 1.0
Mg Mg10 1 0.50000000 0.78821301 0.21178699 1.0
Mg Mg11 1 0.50000000 0.21178699 0.78821301 1.0
Mg Mg12 1 0.71195502 0.78805245 0.78805245 1.0
