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Pm2ThP3

Alexandria ALEX

Alex-ID: agm021237266 · Space group: C2/m (#12)

Basic Information

Formula
Pm2ThP3
Alex-ID
agm021237266
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.21
ų
Cell a
7.1721
Å
Cell b
7.1721
Å
Cell c
7.1531
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ThP3
Pm
4.00 · 33.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5888
eV/atom
Corrected total energy
-85.3727
eV
Raw total energy
-85.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.2621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

Pm2ThP3

Computed at

2024-12-09 09:26:39

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: agm021237266).

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 agm021237266
data_agm021237266
_cell_length_a     7.17205
_cell_length_b     7.17205
_cell_length_c     7.15312
_cell_angle_alpha  80.39968
_cell_angle_beta   99.60032
_cell_angle_gamma  59.94723
_cell_volume       300.21114
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.83404 0.83404 0.50000 1.00000
  Pm4 Pm 0.16596 0.16596 0.50000 1.00000
  Th1 Th 0.66681 0.66681 0.00000 1.00000
  Th2 Th 0.33319 0.33319 0.00000 1.00000
  P1 P 0.74752 0.25248 0.24836 1.00000
  P2 P 0.25248 0.74752 0.75164 1.00000
  P3 P 0.08275 0.58215 0.24806 1.00000
  P4 P 0.41785 0.91725 0.24806 1.00000
  P5 P 0.58215 0.08275 0.75194 1.00000
  P6 P 0.91725 0.41785 0.75194 1.00000
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