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Pm8Te4As3Cl

Alexandria ALEX

Alex-ID: agm004732001 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Te4As3Cl
Alex-ID
agm004732001
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
463.08
ų
Cell a
8.5912
Å
Cell b
8.7795
Å
Cell c
8.5923
Å
α angle
119.30
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Te4As3Cl
Pm
8.00 · 50.0%
Te
4.00 · 25.0%
As
3.00 · 18.8%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.5429
eV/atom
Corrected total energy
-90.4597
eV
Raw total energy
-90.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.4953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm3Te2As Pm3Te2 Pm2TeAs Pm2AsCl2

Computed at

2023-02-03 10:40:06.444773

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: agm004732001).

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 agm004732001
data_agm004732001
_cell_length_a     8.59124
_cell_length_b     8.77948
_cell_length_c     8.59231
_cell_angle_alpha  119.30052
_cell_angle_beta   119.99588
_cell_angle_gamma  90.00000
_cell_volume       463.08177
_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 0.24542 0.72012 0.97462 1.00000
  Pm2 Pm 0.24573 0.72043 0.49147 1.00000
  Pm3 Pm 0.26075 0.28219 0.52149 1.00000
  Pm4 Pm 0.72921 0.72012 0.97462 1.00000
  Pm5 Pm 0.27079 0.27988 0.02538 1.00000
  Pm6 Pm 0.73925 0.71781 0.47851 1.00000
  Pm7 Pm 0.75427 0.27957 0.50853 1.00000
  Pm8 Pm 0.75458 0.27988 0.02538 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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