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Pm3Te2P

Alexandria ALEX

Alex-ID: agm003418445 · Space group: C2/c (#15)

Basic Information

Formula
Pm3Te2P
Alex-ID
agm003418445
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
351.67
ų
Cell a
7.4459
Å
Cell b
7.5625
Å
Cell c
7.5625
Å
α angle
118.75
°
β angle
99.85
°
γ angle
99.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Te2P
Pm
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-1.5006
eV/atom
Corrected total energy
-69.8979
eV
Raw total energy
-69.8979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.1645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Pm2TeP Pm6Te5P

Computed at

2022-02-13 23:20:51.940531

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: agm003418445).

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 agm003418445
data_agm003418445
_cell_length_a     7.44595
_cell_length_b     7.56252
_cell_length_c     7.56252
_cell_angle_alpha  118.75420
_cell_angle_beta   99.84634
_cell_angle_gamma  99.84634
_cell_volume       351.66924
_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 0.00450 0.21925 0.36278 1.00000
  Pm2 Pm 0.50450 0.36278 0.21925 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.99550 0.78075 0.63722 1.00000
  Pm5 Pm 0.50000 0.00000 0.50000 1.00000
  Pm6 Pm 0.49550 0.63722 0.78075 1.00000
  Te1 Te 0.25000 0.92007 0.07993 1.00000
  Te2 Te 0.25000 0.23962 0.76038 1.00000
  Te3 Te 0.75000 0.07993 0.92007 1.00000
  Te4 Te 0.75000 0.76038 0.23962 1.00000
  P1 P 0.25000 0.58909 0.41091 1.00000
  P2 P 0.75000 0.41091 0.58909 1.00000
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