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Pm6CuTe3Se2

Alexandria ALEX

Alex-ID: agm044341215 · Space group: C2/m (#12)

Basic Information

Formula
Pm6CuTe3Se2
Alex-ID
agm044341215
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.28
ų
Cell a
7.4482
Å
Cell b
7.4482
Å
Cell c
7.6040
Å
α angle
80.56
°
β angle
99.44
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CuTe3Se2
Pm
6.00 · 50.0%
Cu
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.3602
eV/atom
Corrected total energy
-65.3925
eV
Raw total energy
-65.3925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Pm2TeSe PmCu Pm6CuTe5

Computed at

2025-01-17 22:07:34

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: agm044341215).

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 agm044341215
data_agm044341215
_cell_length_a     7.44820
_cell_length_b     7.44820
_cell_length_c     7.60401
_cell_angle_alpha  80.55950
_cell_angle_beta   99.44050
_cell_angle_gamma  60.04234
_cell_volume       345.27970
_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 0.39891 0.92606 0.72382 1.00000
  Pm2 Pm 0.24939 0.75061 0.27316 1.00000
  Pm3 Pm 0.60109 0.07394 0.27618 1.00000
  Pm4 Pm 0.07394 0.60109 0.72382 1.00000
  Pm5 Pm 0.75061 0.24939 0.72684 1.00000
  Pm6 Pm 0.92606 0.39891 0.27618 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.17132 0.17132 0.00000 1.00000
  Te2 Te 0.82868 0.82868 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33461 0.33461 0.50000 1.00000
  Se2 Se 0.66539 0.66539 0.50000 1.00000
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