NdMg12
Traditional Materials TRAMP-ID: mp-30772 · Space group: I4/mmm (#139)
Basic Information
Formula
NdMg12
MP-ID
mp-30772
Elements
2
Sites
13
Density
2.3453
g/cm³
Volume
308.64
ų
Cell a
5.8961
Å
Cell b
7.8126
Å
Cell c
7.8126
Å
α Angle
81.77
°
β Angle
67.83
°
γ Angle
67.83
°
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 |
|---|---|---|---|
| 12.23 | 7.2351 | 100.0 | (0,1,0) |
| 17.33 | 5.1184 | 14.0 | (0,1,1) |
| 17.34 | 5.1135 | 14.0 | (0,1,-1) |
| 17.36 | 5.1092 | 41.7 | (1,1,1) |
| 17.36 | 5.1080 | 41.6 | (1,1,0) |
| 24.61 | 3.6175 | 29.6 | (0,2,0) |
| 24.62 | 3.6156 | 48.4 | (1,2,1) |
| 24.62 | 3.6156 | 16.1 | (1,0,-1) |
| 24.63 | 3.6143 | 48.3 | (1,2,0) |
| 24.63 | 3.6143 | 16.1 | (1,1,-1) |
| 27.56 | 3.2369 | 27.3 | (0,2,1) |
| 27.58 | 3.2344 | 27.2 | (0,2,-1) |
| 30.26 | 2.9534 | 28.3 | (1,2,2) |
| 30.26 | 2.9534 | 28.3 | (1,-1,-1) |
| 30.29 | 2.9512 | 56.4 | (1,2,-1) |
| 30.32 | 2.9480 | 33.5 | (2,1,1) |
| 32.80 | 2.7301 | 20.2 | (2,2,1) |
| 35.06 | 2.5592 | 42.0 | (0,2,2) |
| 35.09 | 2.5574 | 98.2 | (1,3,1) |
| 35.10 | 2.5567 | 41.9 | (0,2,-2) |
| 35.10 | 2.5567 | 98.1 | (1,3,0) |
| 35.13 | 2.5546 | 62.0 | (2,2,2) |
| 35.14 | 2.5540 | 62.0 | (2,2,0) |
| 37.28 | 2.4117 | 9.3 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.00644
eV/atom
Energy/atom
-1.87827
eV/atom
Energy above Hull
0.0250
eV/atom
Uncorrected Energy
-6.1603
eV/atom
Volume/atom
23.74
ų
c/a Ratio
1.3251
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.874
Family
Mg-based Alloy
Matrix Element
Mg · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30772
Reference Citation
The crystal structure and related material properties of NdMg12 were obtained from the Materials Project database (MP-ID: mp-30772, 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_NdMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89608218
_cell_length_b 7.81261111
_cell_length_c 7.81261077
_cell_angle_alpha 81.76584415
_cell_angle_beta 67.83074192
_cell_angle_gamma 67.83074459
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg12
_chemical_formula_sum 'Nd1 Mg12'
_cell_volume 308.63582969
_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
Nd Nd0 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 0.35219442 0.64780558 0.64780558 1.0
Mg Mg6 1 0.00000000 0.35223439 0.64776561 1.0
Mg Mg7 1 -0.00000000 0.64776561 0.35223439 1.0
Mg Mg8 1 0.64780558 0.35219442 0.35219442 1.0
Mg Mg9 1 0.28818239 0.21181761 0.21181761 1.0
Mg Mg10 1 0.50000000 0.78819272 0.21180728 1.0
Mg Mg11 1 0.50000000 0.21180728 0.78819272 1.0
Mg Mg12 1 0.71181761 0.78818239 0.78818239 1.0
