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CaPm2(ThAs2)3

Alexandria ALEX

Alex-ID: agm026713635 · Space group: C2/m (#12)

Basic Information

Formula
CaPm2(ThAs2)3
Alex-ID
agm026713635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.96
ų
Cell a
9.4878
Å
Cell b
9.4878
Å
Cell c
8.4754
Å
α angle
77.52
°
β angle
102.48
°
γ angle
154.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2(ThAs2)3
Ca
1.00 · 8.3%
Pm
2.00 · 16.7%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4402
eV/atom
Corrected total energy
-78.9498
eV
Raw total energy
-78.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
3.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Pm3ThAs4 CaTh3As4 CaThAs2

Computed at

2025-03-02 07:25:46

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: agm026713635).

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 agm026713635
data_agm026713635
_cell_length_a     9.48782
_cell_length_b     9.48782
_cell_length_c     8.47545
_cell_angle_alpha  77.52438
_cell_angle_beta   102.47562
_cell_angle_gamma  154.01496
_cell_volume       325.95753
_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 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.83324 0.16676 0.16643 1.00000
  Pm2 Pm 0.16676 0.83324 0.83357 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83409 0.16591 0.66622 1.00000
  Th3 Th 0.16591 0.83409 0.33378 1.00000
  As1 As 0.33229 0.66771 0.41723 1.00000
  As2 As 0.66630 0.33370 0.08419 1.00000
  As3 As 0.66771 0.33229 0.58277 1.00000
  As4 As 0.99967 0.00033 0.75284 1.00000
  As5 As 0.00033 0.99967 0.24716 1.00000
  As6 As 0.33370 0.66630 0.91581 1.00000
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