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Pm6InTe3Se2

Alexandria ALEX

Alex-ID: agm004604199 · Space group: C2/m (#12)

Basic Information

Formula
Pm6InTe3Se2
Alex-ID
agm004604199
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.41
ų
Cell a
4.2949
Å
Cell b
8.9520
Å
Cell c
9.8743
Å
α angle
104.35
°
β angle
102.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6InTe3Se2
Pm
6.00 · 50.0%
In
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-1.3865
eV/atom
Corrected total energy
-64.3177
eV
Raw total energy
-64.3176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm2TeSe Pm2InTe

Computed at

2022-06-29 06:03:38.341154

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: agm004604199).

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 agm004604199
data_agm004604199
_cell_length_a     4.29492
_cell_length_b     8.95197
_cell_length_c     9.87431
_cell_angle_alpha  104.35037
_cell_angle_beta   102.56103
_cell_angle_gamma  90.00000
_cell_volume       358.41495
_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
  Pm1 Pm 0.33467 0.90058 0.66934 1.00000
  Pm2 Pm 0.67305 0.56732 0.34610 1.00000
  Pm3 Pm 0.66533 0.09942 0.33066 1.00000
  Pm4 Pm 0.00637 0.25043 0.01273 1.00000
  Pm5 Pm 0.99363 0.74957 0.98727 1.00000
  Pm6 Pm 0.32695 0.43268 0.65390 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83442 0.17010 0.66884 1.00000
  Te3 Te 0.16558 0.82990 0.33116 1.00000
  Se1 Se 0.83194 0.66601 0.66388 1.00000
  Se2 Se 0.16806 0.33399 0.33612 1.00000
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