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ThTlCd11

Alexandria ALEX

Alex-ID: agm005696519 · Space group: C2/m (#12)

Basic Information

Formula
ThTlCd11
Alex-ID
agm005696519
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.09
ų
Cell a
6.1721
Å
Cell b
7.7180
Å
Cell c
7.7398
Å
α angle
80.55
°
β angle
66.50
°
γ angle
65.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTlCd11
Th
1.00 · 7.7%
Tl
1.00 · 7.7%
Cd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-19.8181
eV
Raw total energy
-19.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

ThCd11 Tl

Computed at

2023-06-29 14:29:21.814511

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: agm005696519).

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 agm005696519
data_agm005696519
_cell_length_a     6.17211
_cell_length_b     7.71799
_cell_length_c     7.73976
_cell_angle_alpha  80.54586
_cell_angle_beta   66.50133
_cell_angle_gamma  65.67224
_cell_volume       308.09398
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.27811 0.20679 0.21160 1.00000
  Cd2 Cd 0.72189 0.79321 0.78840 1.00000
  Cd3 Cd 0.51029 0.79321 0.21160 1.00000
  Cd4 Cd 0.48971 0.20679 0.78840 1.00000
  Cd5 Cd 0.34499 0.65136 0.64295 1.00000
  Cd6 Cd 0.65501 0.34864 0.35705 1.00000
  Cd7 Cd 0.01206 0.34864 0.64295 1.00000
  Cd8 Cd 0.98794 0.65136 0.35705 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
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