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Pm(ThCd3)2

Alexandria ALEX

Alex-ID: agm005606394 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm(ThCd3)2
Alex-ID
agm005606394
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
230.43
ų
Cell a
3.3764
Å
Cell b
8.8760
Å
Cell c
8.8760
Å
α angle
60.03
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ThCd3)2
Pm
1.00 · 11.1%
Th
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-27.2133
eV
Raw total energy
-27.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Pm2ThCd6 ThCd2

Computed at

2023-07-12 08:27:50.435615

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: agm005606394).

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 agm005606394
data_agm005606394
_cell_length_a     3.37645
_cell_length_b     8.87601
_cell_length_c     8.87601
_cell_angle_alpha  60.02566
_cell_angle_beta   90.01951
_cell_angle_gamma  90.01952
_cell_volume       230.42963
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00005 0.33327 0.33327 1.00000
  Th2 Th 0.99995 0.66673 0.66673 1.00000
  Cd1 Cd 0.49851 0.66856 0.99980 1.00000
  Cd2 Cd 0.50148 0.00020 0.33144 1.00000
  Cd3 Cd 0.50148 0.33144 0.00020 1.00000
  Cd4 Cd 0.50000 0.66817 0.33183 1.00000
  Cd5 Cd 0.49852 0.99980 0.66856 1.00000
  Cd6 Cd 0.50000 0.33183 0.66817 1.00000
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