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Ca8Tl2Ir

Alexandria ALEX

Alex-ID: agm003532071 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Tl2Ir
Alex-ID
agm003532071
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.84
ų
Cell a
5.4575
Å
Cell b
7.1927
Å
Cell c
9.7092
Å
α angle
108.21
°
β angle
106.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Tl2Ir
Ca
8.00 · 72.7%
Tl
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2841
eV/atom
Corrected total energy
-32.7349
eV
Raw total energy
-32.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ca2Tl Ca8Tl3 Ca3Ir

Computed at

2022-03-13 20:08:32.950910

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: agm003532071).

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 agm003532071
data_agm003532071
_cell_length_a     5.45750
_cell_length_b     7.19265
_cell_length_c     9.70922
_cell_angle_alpha  108.20650
_cell_angle_beta   106.32273
_cell_angle_gamma  90.00000
_cell_volume       345.83621
_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 0.40718 0.58781 0.81436 1.00000
  Ca2 Ca 0.64785 0.94970 0.29569 1.00000
  Ca3 Ca 0.79251 0.71031 0.58502 1.00000
  Ca4 Ca 0.97838 0.20257 0.95676 1.00000
  Ca5 Ca 0.20749 0.28969 0.41498 1.00000
  Ca6 Ca 0.35215 0.05030 0.70431 1.00000
  Ca7 Ca 0.59282 0.41219 0.18564 1.00000
  Ca8 Ca 0.02162 0.79743 0.04324 1.00000
  Tl1 Tl 0.81928 0.29128 0.63856 1.00000
  Tl2 Tl 0.18072 0.70872 0.36144 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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