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Tm6Ge2PSe3

Alexandria ALEX

Alex-ID: agm004594792 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tm6Ge2PSe3
Alex-ID
agm004594792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.05
ų
Cell a
4.0447
Å
Cell b
8.1185
Å
Cell c
9.0623
Å
α angle
103.16
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ge2PSe3
Tm
6.00 · 50.0%
Ge
2.00 · 16.7%
P
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.4864
eV/atom
Corrected total energy
-69.7820
eV
Raw total energy
-69.7820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm6Ge2PSe3

Computed at

2022-06-28 20:11:11.391285

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: agm004594792).

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 agm004594792
data_agm004594792
_cell_length_a     4.04474
_cell_length_b     8.11849
_cell_length_c     9.06233
_cell_angle_alpha  103.16050
_cell_angle_beta   102.89482
_cell_angle_gamma  90.00000
_cell_volume       282.05327
_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 0.33817 0.90945 0.67635 1.00000
  Tm2 Tm 0.66922 0.57449 0.33843 1.00000
  Tm3 Tm 0.66183 0.09055 0.32365 1.00000
  Tm4 Tm 0.00408 0.23796 0.00815 1.00000
  Tm5 Tm 0.99592 0.76204 0.99185 1.00000
  Tm6 Tm 0.33078 0.42551 0.66157 1.00000
  Ge1 Ge 0.83364 0.66848 0.66728 1.00000
  Ge2 Ge 0.16636 0.33152 0.33272 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83448 0.16616 0.66895 1.00000
  Se3 Se 0.16552 0.83384 0.33105 1.00000
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