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Pm6Te5As

Alexandria ALEX

Alex-ID: agm003676917 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Te5As
Alex-ID
agm003676917
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.96
ų
Cell a
7.6922
Å
Cell b
7.6742
Å
Cell c
7.6878
Å
α angle
60.06
°
β angle
80.46
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Te5As
Pm
6.00 · 50.0%
Te
5.00 · 41.7%
As
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4655
eV/atom
Corrected total energy
-66.4573
eV
Raw total energy
-66.4573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PmTe Pm2TeAs

Computed at

2022-04-09 19:16:16.676427

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: agm003676917).

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 agm003676917
data_agm003676917
_cell_length_a     7.69221
_cell_length_b     7.67423
_cell_length_c     7.68784
_cell_angle_alpha  60.05853
_cell_angle_beta   80.46248
_cell_angle_gamma  70.61134
_cell_volume       370.95527
_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 0.76846 0.07653 0.30826 1.00000
  Pm2 Pm 0.23154 0.61521 0.30826 1.00000
  Pm3 Pm 0.23731 0.22793 1.00000 1.00000
  Pm4 Pm 0.76269 0.77207 0.00000 1.00000
  Pm5 Pm 0.76846 0.38479 0.69174 1.00000
  Pm6 Pm 0.23154 0.92347 0.69174 1.00000
  Te1 Te 0.50000 0.17429 0.65142 1.00000
  Te2 Te 1.00000 0.33484 0.33032 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66516 0.66968 1.00000
  Te5 Te 0.50000 0.82571 0.34858 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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