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Tm6Mn2HBr3

Alexandria ALEX

Alex-ID: agm007753070 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Mn2HBr3
Alex-ID
agm007753070
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.15
ų
Cell a
10.3223
Å
Cell b
10.3223
Å
Cell c
8.6427
Å
α angle
54.82
°
β angle
54.82
°
γ angle
21.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mn2HBr3
Tm
6.00 · 50.0%
Mn
2.00 · 16.7%
H
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-0.5912
eV/atom
Corrected total energy
-60.5208
eV
Raw total energy
-60.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
8.3784
Total magnetisation
1.8914
μB

Additional Information

Prototype ID

AB2C3D6_157_spg12

Decomposition

TmHBr TmMnBr Tm

Computed at

2024-07-10 00:46:32.387649

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: agm007753070).

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 agm007753070
data_agm007753070
_cell_length_a     10.32229
_cell_length_b     10.32229
_cell_length_c     8.64271
_cell_angle_alpha  54.81832
_cell_angle_beta   54.81832
_cell_angle_gamma  21.14562
_cell_volume       269.15363
_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 0.36360 0.36360 0.16886 1.00000
  Tm2 Tm 0.68072 0.68072 0.34976 1.00000
  Tm3 Tm 0.63640 0.63640 0.83114 1.00000
  Tm4 Tm 0.02599 0.02599 0.75114 1.00000
  Tm5 Tm 0.97401 0.97401 0.24886 1.00000
  Tm6 Tm 0.31928 0.31928 0.65024 1.00000
  Mn1 Mn 0.79254 0.79254 0.46293 1.00000
  Mn2 Mn 0.20746 0.20746 0.53707 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.84209 0.84209 0.91638 1.00000
  Br3 Br 0.15791 0.15791 0.08362 1.00000
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