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Tm6BeSe3S2

Alexandria ALEX

Alex-ID: agm004635659 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tm6BeSe3S2
Alex-ID
agm004635659
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.64
ų
Cell a
6.8190
Å
Cell b
6.8190
Å
Cell c
6.9238
Å
α angle
99.41
°
β angle
99.41
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6BeSe3S2
Tm
6.00 · 50.0%
Be
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6411
eV/atom
Corrected total energy
-68.9749
eV
Raw total energy
-67.6480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
3.1438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tm6BeSe3S2

Computed at

2022-06-26 11:09:50.083462

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: agm004635659).

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 agm004635659
data_agm004635659
_cell_length_a     6.81897
_cell_length_b     6.81897
_cell_length_c     6.92378
_cell_angle_alpha  99.40946
_cell_angle_beta   99.40946
_cell_angle_gamma  119.95078
_cell_volume       263.64006
_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 0.92481 0.60540 0.77336 1.00000
  Tm2 Tm 0.75691 0.75691 0.22854 1.00000
  Tm3 Tm 0.07519 0.39460 0.22664 1.00000
  Tm4 Tm 0.60540 0.92481 0.77336 1.00000
  Tm5 Tm 0.24309 0.24309 0.77146 1.00000
  Tm6 Tm 0.39460 0.07519 0.22664 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17242 0.82758 0.50000 1.00000
  Se2 Se 0.82758 0.17242 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33433 0.66567 0.00000 1.00000
  S2 S 0.66567 0.33433 0.00000 1.00000
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