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Ca6Tl2H

Alexandria ALEX

Alex-ID: agm006571364 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca6Tl2H
Alex-ID
agm006571364
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
257.25
ų
Cell a
7.1388
Å
Cell b
7.1388
Å
Cell c
7.1388
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Tl2H
Ca
6.00 · 66.7%
Tl
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.2837
eV/atom
Corrected total energy
-22.5382
eV
Raw total energy
-22.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_716_spg12

Decomposition

Ca8Tl3 Ca CaH2

Computed at

2024-03-01 04:00:07.577016

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: agm006571364).

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 agm006571364
data_agm006571364
_cell_length_a     7.13880
_cell_length_b     7.13880
_cell_length_c     7.13880
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       257.25305
_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 0.75104 0.24896 0.24896 1.00000
  Ca2 Ca 0.24896 0.24896 0.75104 1.00000
  Ca3 Ca 0.75104 0.75104 0.24896 1.00000
  Ca4 Ca 0.24896 0.75104 0.24896 1.00000
  Ca5 Ca 0.75104 0.24896 0.75104 1.00000
  Ca6 Ca 0.24896 0.75104 0.75104 1.00000
  Tl1 Tl 0.25000 0.25000 0.25000 1.00000
  Tl2 Tl 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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