Navigation

HEAS Data Platform · Materials Science Database

Ca5ThTl6

Alexandria ALEX

Alex-ID: agm006111707 · Space group: Immm (#71)

Basic Information

Formula
Ca5ThTl6
Alex-ID
agm006111707
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.21
ų
Cell a
5.4968
Å
Cell b
7.7726
Å
Cell c
9.5327
Å
α angle
65.94
°
β angle
73.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5ThTl6
Ca
5.00 · 41.7%
Tl
6.00 · 50.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-36.0697
eV
Raw total energy
-36.0697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
7.7884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ThTl CaTl

Computed at

2023-08-20 01:06:05.615116

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: agm006111707).

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 agm006111707
data_agm006111707
_cell_length_a     5.49679
_cell_length_b     7.77260
_cell_length_c     9.53268
_cell_angle_alpha  65.93950
_cell_angle_beta   73.84553
_cell_angle_gamma  90.00160
_cell_volume       354.20618
_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 0.67035 0.17013 0.65970 1.00000
  Ca2 Ca 0.33253 0.33281 0.33433 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66747 0.66719 0.66567 1.00000
  Ca5 Ca 0.32965 0.82987 0.34030 1.00000
  Tl1 Tl 0.83397 0.58210 0.33233 1.00000
  Tl2 Tl 0.83395 0.08559 0.33232 1.00000
  Tl3 Tl 0.50000 0.74887 0.00003 1.00000
  Tl4 Tl 0.50000 0.25113 0.99997 1.00000
  Tl5 Tl 0.16605 0.91441 0.66768 1.00000
  Tl6 Tl 0.16603 0.41790 0.66767 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link