TmMn2
传统材料 TRAMP-ID: mp-30786 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TmMn2
MP-ID
mp-30786
Elements
2
Sites
12
Density
7.7937
g/cm³
Volume
237.61
ų
Cell a
5.6081
Å
Cell b
5.6081
Å
Cell c
8.7240
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.27 | 4.8568 | 19.0 | (1,0,-1,0) |
| 18.27 | 4.8568 | 19.0 | (0,1,-1,0) |
| 18.27 | 4.8567 | 19.0 | (1,-1,0,0) |
| 20.36 | 4.3620 | 32.5 | (0,0,0,2) |
| 20.93 | 4.2435 | 9.5 | (1,0,-1,1) |
| 20.93 | 4.2435 | 9.5 | (0,1,-1,1) |
| 20.93 | 4.2434 | 4.7 | (1,-1,0,-1) |
| 20.93 | 4.2434 | 4.7 | (1,-1,0,1) |
| 27.48 | 3.2453 | 14.1 | (1,0,-1,2) |
| 27.48 | 3.2453 | 14.1 | (0,1,-1,2) |
| 27.48 | 3.2452 | 14.1 | (1,-1,0,2) |
| 31.92 | 2.8041 | 71.5 | (1,1,-2,0) |
| 31.92 | 2.8040 | 71.5 | (2,-1,-1,0) |
| 31.92 | 2.8040 | 71.5 | (1,-2,1,0) |
| 36.00 | 2.4950 | 45.4 | (1,0,-1,3) |
| 36.00 | 2.4950 | 90.8 | (1,0,-1,-3) |
| 36.00 | 2.4950 | 45.4 | (0,1,-1,-3) |
| 36.00 | 2.4949 | 90.8 | (1,-1,0,3) |
| 37.02 | 2.4284 | 16.2 | (2,0,-2,0) |
| 37.02 | 2.4284 | 16.2 | (0,2,-2,0) |
| 37.02 | 2.4283 | 16.2 | (2,-2,0,0) |
| 38.15 | 2.3587 | 100.0 | (1,1,-2,2) |
| 38.15 | 2.3587 | 100.0 | (2,-1,-1,2) |
| 38.15 | 2.3587 | 100.0 | (1,-2,1,2) |
Energy Properties
Formation Energy/atom
0.01696
eV/atom
Energy/atom
-7.58522
eV/atom
Energy above Hull
0.0340
eV/atom
Uncorrected Energy
-21.5264
eV/atom
Volume/atom
19.80
ų
c/a Ratio
1.5556
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
26.1301
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.109970
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.765
Family
Binary Alloy
Matrix Element
Mn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30786
Reference Citation
The crystal structure and related material properties of TmMn2 were obtained from the Materials Project database (MP-ID: mp-30786, 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_TmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60805222
_cell_length_b 5.60804636
_cell_length_c 8.72395300
_cell_angle_alpha 89.99999657
_cell_angle_beta 89.99999955
_cell_angle_gamma 119.99870196
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn2
_chemical_formula_sum 'Tm4 Mn8'
_cell_volume 237.61468270
_cell_formula_units_Z 4
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
Tm Tm0 1 0.33333410 0.66667094 0.05940088 1.0
Tm Tm1 1 0.66666587 0.33333113 0.55942636 1.0
Tm Tm2 1 0.66666603 0.33333075 0.94054408 1.0
Tm Tm3 1 0.33333450 0.66667071 0.44062752 1.0
Mn Mn4 1 -0.00000020 -0.00000183 -0.00006312 1.0
Mn Mn5 1 -0.00000003 -0.00000136 0.50006431 1.0
Mn Mn6 1 0.82737004 0.65475442 0.25005212 1.0
Mn Mn7 1 0.17262657 0.82737309 0.74994807 1.0
Mn Mn8 1 0.65473329 0.82735852 0.74994833 1.0
Mn Mn9 1 0.34524449 0.17262993 0.25005149 1.0
Mn Mn10 1 0.82738572 0.17261774 0.25005208 1.0
Mn Mn11 1 0.17263962 0.34526597 0.74994788 1.0
