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Th8Cd4Ga

Alexandria ALEX

Alex-ID: agm098023552 · Space group: Pm (#6)

Basic Information

Formula
Th8Cd4Ga
Alex-ID
agm098023552
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
380.89
ų
Cell a
3.5422
Å
Cell b
10.8672
Å
Cell c
10.9584
Å
α angle
64.55
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Cd4Ga
Th
8.00 · 61.5%
Cd
4.00 · 30.8%
Ga
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.0047
eV/atom
Corrected total energy
-66.1643
eV
Raw total energy
-66.1642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1676_spg1

Decomposition

Th2Ga ThCd2 Th

Computed at

2025-06-21 18:01:42

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: agm098023552).

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 agm098023552
data_agm098023552
_cell_length_a     3.54215
_cell_length_b     10.86717
_cell_length_c     10.95844
_cell_angle_alpha  64.54936
_cell_angle_beta   90.00508
_cell_angle_gamma  89.99991
_cell_volume       380.88956
_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
  Th1 Th 0.30767 0.13224 0.23444 1.00000
  Th2 Th 0.30761 0.60469 0.11207 1.00000
  Th3 Th 0.30778 0.68254 0.71615 1.00000
  Th4 Th 0.30773 0.15487 0.67590 1.00000
  Th5 Th 0.80774 0.82191 0.32673 1.00000
  Th6 Th 0.80766 0.33870 0.35224 1.00000
  Th7 Th 0.80785 0.41995 0.70539 1.00000
  Th8 Th 0.80770 0.86697 0.86472 1.00000
  Cd1 Cd 0.80764 0.13236 0.96780 1.00000
  Cd2 Cd 0.80743 0.40819 0.00566 1.00000
  Cd3 Cd 0.30766 0.54544 0.43595 1.00000
  Cd4 Cd 0.80777 0.98196 0.52733 1.00000
  Ga1 Ga 0.30777 0.91018 0.07562 1.00000
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