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Tm5As4Se

Alexandria ALEX

Alex-ID: agm066019666 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm5As4Se
Alex-ID
agm066019666
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.57
ų
Cell a
14.6354
Å
Cell b
14.6354
Å
Cell c
14.6354
Å
α angle
164.09
°
β angle
164.09
°
γ angle
22.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5As4Se
Tm
5.00 · 50.0%
As
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.5788
eV/atom
Corrected total energy
-60.2339
eV
Raw total energy
-60.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

Tm4As3Se Tm6As5Se

Computed at

2025-02-06 21:07:31

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: agm066019666).

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 agm066019666
data_agm066019666
_cell_length_a     14.63538
_cell_length_b     14.63538
_cell_length_c     14.63538
_cell_angle_alpha  164.08829
_cell_angle_beta   164.08829
_cell_angle_gamma  22.57607
_cell_volume       235.57183
_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 0.10271 0.10271 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.89729 0.89729 0.00000 1.00000
  Tm4 Tm 0.29971 0.29971 0.00000 1.00000
  Tm5 Tm 0.70029 0.70029 0.00000 1.00000
  As1 As 0.40145 0.40145 0.00000 1.00000
  As2 As 0.79979 0.79979 0.00000 1.00000
  As3 As 0.20021 0.20021 0.00000 1.00000
  As4 As 0.59855 0.59855 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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