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TmMn12H

Alexandria ALEX

Alex-ID: agm006795047 · Space group: I4/mmm (#139)

Basic Information

Formula
TmMn12H
Alex-ID
agm006795047
Elements
3
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.38
ų
Cell a
6.2898
Å
Cell b
6.2898
Å
Cell c
6.2898
Å
α angle
98.08
°
β angle
98.08
°
γ angle
135.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMn12H
Tm
1.00 · 7.1%
Mn
12.00 · 85.7%
H
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.0504
eV/atom
Corrected total energy
-118.4514
eV
Raw total energy
-118.4514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
14.1950
Total magnetisation
2.2129
μB

Additional Information

Prototype ID

ABC12_10_spg139

Decomposition

Tm3Mn29 Mn TmH2

Computed at

2025-05-28 06:18:15

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006795047).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006795047
data_agm006795047
_cell_length_a     6.28981
_cell_length_b     6.28981
_cell_length_c     6.28981
_cell_angle_alpha  98.08408
_cell_angle_beta   98.08408
_cell_angle_gamma  135.95120
_cell_volume       160.38254
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.36453 0.36453 1.00000
  Mn2 Mn 0.50000 0.27142 0.77142 1.00000
  Mn3 Mn 0.50000 0.72858 0.22858 1.00000
  Mn4 Mn 0.27142 0.50000 0.77142 1.00000
  Mn5 Mn 0.72858 0.50000 0.22858 1.00000
  Mn6 Mn 0.00000 0.50000 0.00000 1.00000
  Mn7 Mn 0.50000 0.00000 0.00000 1.00000
  Mn8 Mn 0.50000 0.50000 0.50000 1.00000
  Mn9 Mn 0.00000 0.00000 0.50000 1.00000
  Mn10 Mn 0.00000 0.63547 0.63547 1.00000
  Mn11 Mn 0.36453 0.00000 0.36453 1.00000
  Mn12 Mn 0.63547 0.00000 0.63547 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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