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CaPm2(ThP2)3

Alexandria ALEX

Alex-ID: agm039729465 · Space group: C2/m (#12)

Basic Information

Formula
CaPm2(ThP2)3
Alex-ID
agm039729465
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.65
ų
Cell a
7.1969
Å
Cell b
7.1969
Å
Cell c
7.1427
Å
α angle
80.34
°
β angle
99.66
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2(ThP2)3
Ca
1.00 · 8.3%
Pm
2.00 · 16.7%
Th
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.5216
eV/atom
Corrected total energy
-84.4889
eV
Raw total energy
-84.4889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.4365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Pm2ThP3 CaTh2P3

Computed at

2025-01-24 21:54:45

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: agm039729465).

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 agm039729465
data_agm039729465
_cell_length_a     7.19686
_cell_length_b     7.19686
_cell_length_c     7.14267
_cell_angle_alpha  80.34267
_cell_angle_beta   99.65733
_cell_angle_gamma  59.95311
_cell_volume       301.64786
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.33320 0.33320 0.50000 1.00000
  Pm2 Pm 0.66680 0.66680 0.50000 1.00000
  Th1 Th 0.16571 0.16571 0.00000 1.00000
  Th2 Th 0.83429 0.83429 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.41964 0.91502 0.75426 1.00000
  P2 P 0.25045 0.74955 0.24714 1.00000
  P3 P 0.58036 0.08498 0.24574 1.00000
  P4 P 0.08498 0.58036 0.75426 1.00000
  P5 P 0.74955 0.25045 0.75286 1.00000
  P6 P 0.91502 0.41964 0.24574 1.00000
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