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Pm6Te2P3

Alexandria ALEX

Alex-ID: agm005604142 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Te2P3
Alex-ID
agm005604142
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.63
ų
Cell a
7.2254
Å
Cell b
7.2224
Å
Cell c
7.6253
Å
α angle
80.84
°
β angle
71.43
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Te2P3
Pm
6.00 · 54.5%
Te
2.00 · 18.2%
P
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-1.4081
eV/atom
Corrected total energy
-66.5062
eV
Raw total energy
-66.5062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0599
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pm4TeP3 Pm2TeP Pm

Computed at

2023-06-12 19:20:43.521770

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: agm005604142).

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 agm005604142
data_agm005604142
_cell_length_a     7.22537
_cell_length_b     7.22238
_cell_length_c     7.62526
_cell_angle_alpha  80.83608
_cell_angle_beta   71.43459
_cell_angle_gamma  59.98631
_cell_volume       326.63006
_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 0.40558 0.66592 0.78392 1.00000
  Pm2 Pm 0.73824 0.00000 0.79034 1.00000
  Pm3 Pm 0.07151 0.33408 0.78392 1.00000
  Pm4 Pm 0.26176 1.00000 0.20966 1.00000
  Pm5 Pm 0.59442 0.33408 0.21608 1.00000
  Pm6 Pm 0.92849 0.66592 0.21608 1.00000
  Te1 Te 0.16524 0.66952 0.50000 1.00000
  Te2 Te 0.83476 0.33048 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.32971 0.34059 0.00000 1.00000
  P3 P 0.67029 0.65941 1.00000 1.00000
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