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Tm6Ge2As3Se

Alexandria ALEX

Alex-ID: agm004594635 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Ge2As3Se
Alex-ID
agm004594635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.12
ų
Cell a
4.0118
Å
Cell b
8.2373
Å
Cell c
9.1236
Å
α angle
103.06
°
β angle
102.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ge2As3Se
Tm
6.00 · 50.0%
Ge
2.00 · 16.7%
As
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-1.3067
eV/atom
Corrected total energy
-69.1829
eV
Raw total energy
-69.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmGe Tm6GeAs3Se2 Tm6As5Se

Computed at

2022-06-27 10:14:03.312939

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: agm004594635).

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 agm004594635
data_agm004594635
_cell_length_a     4.01179
_cell_length_b     8.23728
_cell_length_c     9.12360
_cell_angle_alpha  103.06318
_cell_angle_beta   102.70070
_cell_angle_gamma  90.00000
_cell_volume       286.11990
_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 0.33151 0.91718 0.66302 1.00000
  Tm2 Tm 0.66657 0.58611 0.33315 1.00000
  Tm3 Tm 0.66849 0.08282 0.33698 1.00000
  Tm4 Tm 0.00137 0.25753 0.00274 1.00000
  Tm5 Tm 0.99863 0.74247 0.99726 1.00000
  Tm6 Tm 0.33343 0.41389 0.66685 1.00000
  Ge1 Ge 0.83381 0.66798 0.66762 1.00000
  Ge2 Ge 0.16619 0.33202 0.33238 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83599 0.16561 0.67197 1.00000
  As3 As 0.16401 0.83439 0.32803 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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