ThMn12
传统材料 TRAMP-ID: mp-31221 · Space group: I4/mmm (#139)
Basic Information
Formula
ThMn12
MP-ID
mp-31221
Elements
2
Sites
13
Density
8.9226
g/cm³
Volume
165.87
ų
Cell a
6.3821
Å
Cell b
6.3821
Å
Cell c
6.3821
Å
α Angle
97.85
°
β Angle
97.85
°
γ Angle
136.63
°
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 |
|---|---|---|---|
| 14.94 | 5.9304 | 13.6 | (1,-1,0) |
| 21.19 | 4.1935 | 7.6 | (1,-1,1) |
| 21.62 | 4.1109 | 26.1 | (1,0,-1) |
| 30.14 | 2.9652 | 14.4 | (2,-2,0) |
| 30.45 | 2.9356 | 72.1 | (2,-1,0) |
| 33.80 | 2.6522 | 22.7 | (2,-2,1) |
| 37.39 | 2.4049 | 46.6 | (2,-1,-2) |
| 38.16 | 2.3582 | 18.0 | (1,1,-1) |
| 41.20 | 2.1913 | 2.9 | (1,1,-2) |
| 43.15 | 2.0967 | 55.2 | (2,-2,2) |
| 43.37 | 2.0862 | 100.0 | (1,0,-3) |
| 44.06 | 2.0555 | 72.0 | (2,0,-2) |
| 45.91 | 1.9768 | 11.6 | (3,-3,0) |
| 48.55 | 1.8754 | 2.4 | (3,-3,1) |
| 48.75 | 1.8678 | 1.5 | (3,-2,-2) |
| 49.38 | 1.8457 | 8.5 | (3,-1,-1) |
| 51.88 | 1.7623 | 14.0 | (2,0,-3) |
| 55.90 | 1.6448 | 9.2 | (3,-3,2) |
| 58.39 | 1.5804 | 9.9 | (3,-2,-3) |
| 58.94 | 1.5669 | 4.9 | (3,-1,-3) |
| 59.86 | 1.5452 | 2.0 | (2,1,-2) |
| 61.18 | 1.5149 | 9.7 | (1,1,-4) |
| 62.66 | 1.4826 | 7.5 | (4,-4,0) |
| 62.84 | 1.4789 | 17.1 | (4,-3,-2) |
Energy Properties
Formation Energy/atom
0.00797
eV/atom
Energy/atom
-19.19782
eV/atom
Energy above Hull
0.0080
eV/atom
Uncorrected Energy
-9.0196
eV/atom
Volume/atom
12.76
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4361
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.014690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.760
Family
Binary Alloy
Matrix Element
Mn · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31221
Reference Citation
The crystal structure and related material properties of ThMn12 were obtained from the Materials Project database (MP-ID: mp-31221, 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_ThMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38208783
_cell_length_b 6.38208783
_cell_length_c 6.38208783
_cell_angle_alpha 97.84703944
_cell_angle_beta 97.84703944
_cell_angle_gamma 136.63065273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn12
_chemical_formula_sum 'Th1 Mn12'
_cell_volume 165.87405205
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.36754700 0.00000000 0.36754700 1.0
Mn Mn6 1 0.00000000 0.63245300 0.63245300 1.0
Mn Mn7 1 0.00000000 0.36754700 0.36754700 1.0
Mn Mn8 1 0.63245300 0.00000000 0.63245300 1.0
Mn Mn9 1 0.26751600 0.50000000 0.76751600 1.0
Mn Mn10 1 0.50000000 0.73248400 0.23248400 1.0
Mn Mn11 1 0.50000000 0.26751600 0.76751600 1.0
Mn Mn12 1 0.73248400 0.50000000 0.23248400 1.0
