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Tm3AsSe2

Alexandria ALEX

Alex-ID: agm038615729 · Space group: C2/m (#12)

Basic Information

Formula
Tm3AsSe2
Alex-ID
agm038615729
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.97
ų
Cell a
9.0391
Å
Cell b
9.0391
Å
Cell c
8.0704
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3AsSe2
Tm
6.00 · 50.0%
As
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.6606
eV/atom
Corrected total energy
-70.0175
eV
Raw total energy
-70.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0627
eV
DOS at Fermi level
3.8212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Tm3AsSe2

Computed at

2025-01-02 04:32:12

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: agm038615729).

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 agm038615729
data_agm038615729
_cell_length_a     9.03908
_cell_length_b     9.03908
_cell_length_c     8.07037
_cell_angle_alpha  77.01031
_cell_angle_beta   102.98969
_cell_angle_gamma  154.22767
_cell_volume       278.97422
_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 0.33142 0.66858 0.90546 1.00000
  Tm2 Tm 0.67073 0.32927 0.57660 1.00000
  Tm3 Tm 0.66858 0.33142 0.09454 1.00000
  Tm4 Tm 0.00429 0.99571 0.25199 1.00000
  Tm5 Tm 0.99571 0.00429 0.74801 1.00000
  Tm6 Tm 0.32927 0.67073 0.42340 1.00000
  As1 As 0.83399 0.16601 0.66754 1.00000
  As2 As 0.16601 0.83399 0.33246 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.83564 0.16436 0.16638 1.00000
  Se4 Se 0.16436 0.83564 0.83362 1.00000
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