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Tm(AlSe2)2

Alexandria ALEX

Alex-ID: agm003451691 · Space group: I4/m (#87)

Basic Information

Formula
Tm(AlSe2)2
Alex-ID
agm003451691
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
193.20
ų
Cell a
6.3591
Å
Cell b
6.3591
Å
Cell c
6.3591
Å
α angle
104.63
°
β angle
104.63
°
γ angle
119.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(AlSe2)2
Tm
1.00 · 14.3%
Al
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3009
eV/atom
Formation energy
-0.8812
eV/atom
Corrected total energy
-32.0933
eV
Raw total energy
-32.0933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1521
eV
DOS at Fermi level
1.2523
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

TmAlSe3 AlSe

Computed at

2022-02-15 23:43:34.250407

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: agm003451691).

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 agm003451691
data_agm003451691
_cell_length_a     6.35913
_cell_length_b     6.35913
_cell_length_c     6.35913
_cell_angle_alpha  104.63245
_cell_angle_beta   104.63245
_cell_angle_gamma  119.65428
_cell_volume       193.19619
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.33469 0.16850 0.50319 1.00000
  Se2 Se 0.83150 0.33469 0.16619 1.00000
  Se3 Se 0.16850 0.66531 0.83381 1.00000
  Se4 Se 0.66531 0.83150 0.49681 1.00000
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