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Pm3TeP2

Alexandria ALEX

Alex-ID: agm005754630 · Space group: Imma (#74)

Basic Information

Formula
Pm3TeP2
Alex-ID
agm005754630
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
372.87
ų
Cell a
8.5624
Å
Cell b
8.1410
Å
Cell c
8.1410
Å
α angle
54.60
°
β angle
58.27
°
γ angle
58.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TeP2
Pm
6.00 · 50.0%
Te
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4708
eV/atom
Formation energy
-1.1215
eV/atom
Corrected total energy
-69.8850
eV
Raw total energy
-69.8850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
4.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

Pm4TeP3 Pm2TeP

Computed at

2023-08-24 07:49:11.281879

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: agm005754630).

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 agm005754630
data_agm005754630
_cell_length_a     8.56242
_cell_length_b     8.14099
_cell_length_c     8.14099
_cell_angle_alpha  54.59876
_cell_angle_beta   58.27225
_cell_angle_gamma  58.27225
_cell_volume       372.86515
_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 0.00000 0.73214 0.26786 1.00000
  Pm2 Pm 1.00000 0.26786 0.73214 1.00000
  Pm3 Pm 0.50000 0.76786 0.23214 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.50000 0.50000 0.00000 1.00000
  Pm6 Pm 0.50000 0.23214 0.76786 1.00000
  Te1 Te 0.17408 0.25000 0.25000 1.00000
  Te2 Te 0.82592 0.75000 0.75000 1.00000
  P1 P 0.27446 0.93837 0.93837 1.00000
  P2 P 0.34881 0.43837 0.43837 1.00000
  P3 P 0.65119 0.56163 0.56163 1.00000
  P4 P 0.72554 0.06163 0.06163 1.00000
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