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BaThCd4

Alexandria ALEX

Alex-ID: agm005780943 · Space group: P6/mmm (#191)

Basic Information

Formula
BaThCd4
Alex-ID
agm005780943
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.84
ų
Cell a
5.1043
Å
Cell b
5.1042
Å
Cell c
8.1482
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaThCd4
Ba
1.00 · 16.7%
Th
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-15.0546
eV
Raw total energy
-15.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
6.6990
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

BaThCd4

Computed at

2023-08-05 00:24:32.905020

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: agm005780943).

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 agm005780943
data_agm005780943
_cell_length_a     5.10433
_cell_length_b     5.10420
_cell_length_c     8.14824
_cell_angle_alpha  90.00879
_cell_angle_beta   89.98841
_cell_angle_gamma  120.00211
_cell_volume       183.84496
_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
  Ba1 Ba 0.00412 0.49944 0.49812 1.00000
  Th1 Th 0.00394 0.49944 0.99810 1.00000
  Cd1 Cd 0.67060 0.83285 0.19621 1.00000
  Cd2 Cd 0.33739 0.16599 0.80010 1.00000
  Cd3 Cd 0.67075 0.83274 0.80010 1.00000
  Cd4 Cd 0.33726 0.16617 0.19620 1.00000
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