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Pm3Te2As

Alexandria ALEX

Alex-ID: agm028219645 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Te2As
Alex-ID
agm028219645
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.88
ų
Cell a
9.8798
Å
Cell b
9.8798
Å
Cell c
8.8538
Å
α angle
76.30
°
β angle
103.70
°
γ angle
154.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Te2As
Pm
6.00 · 50.0%
Te
4.00 · 33.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5085
eV/atom
Corrected total energy
-68.4710
eV
Raw total energy
-68.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1960
eV
DOS at Fermi level
3.4895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

Pm3Te2As

Computed at

2025-03-10 15:08:26

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: agm028219645).

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 agm028219645
data_agm028219645
_cell_length_a     9.87984
_cell_length_b     9.87984
_cell_length_c     8.85383
_cell_angle_alpha  76.30418
_cell_angle_beta   103.69582
_cell_angle_gamma  154.50387
_cell_volume       360.88143
_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 0.32842 0.67158 0.38619 1.00000
  Pm2 Pm 0.67461 0.32539 0.06828 1.00000
  Pm3 Pm 0.67158 0.32842 0.61381 1.00000
  Pm4 Pm 0.01367 0.98633 0.75864 1.00000
  Pm5 Pm 0.98633 0.01367 0.24136 1.00000
  Pm6 Pm 0.32539 0.67461 0.93172 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.83890 0.16110 0.66582 1.00000
  Te4 Te 0.16110 0.83890 0.33418 1.00000
  As1 As 0.83156 0.16844 0.16407 1.00000
  As2 As 0.16844 0.83156 0.83593 1.00000
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