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Ca(Ho3Tl4)2

Alexandria ALEX

Alex-ID: agm072300543 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Ho3Tl4)2
Alex-ID
agm072300543
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
443.45
ų
Cell a
8.0292
Å
Cell b
8.0292
Å
Cell c
8.0292
Å
α angle
70.22
°
β angle
70.22
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ho3Tl4)2
Ca
1.00 · 6.7%
Ho
6.00 · 40.0%
Tl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-51.3224
eV
Raw total energy
-51.3224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

CaHo3Tl4 HoTl HoTl3

Computed at

2024-10-05 12:31:13.678397

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: agm072300543).

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 agm072300543
data_agm072300543
_cell_length_a     8.02921
_cell_length_b     8.02921
_cell_length_c     8.02921
_cell_angle_alpha  70.21956
_cell_angle_beta   70.21956
_cell_angle_gamma  70.21956
_cell_volume       443.45419
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16054 0.65999 0.41357 1.00000
  Ho2 Ho 0.41357 0.16054 0.65999 1.00000
  Ho3 Ho 0.65999 0.41357 0.16054 1.00000
  Ho4 Ho 0.83946 0.34001 0.58643 1.00000
  Ho5 Ho 0.58643 0.83946 0.34001 1.00000
  Ho6 Ho 0.34001 0.58643 0.83946 1.00000
  Tl1 Tl 0.29448 0.29448 0.29448 1.00000
  Tl2 Tl 0.70552 0.70552 0.70552 1.00000
  Tl3 Tl 0.83466 0.04081 0.42016 1.00000
  Tl4 Tl 0.42016 0.83466 0.04081 1.00000
  Tl5 Tl 0.04081 0.42016 0.83466 1.00000
  Tl6 Tl 0.16534 0.95919 0.57984 1.00000
  Tl7 Tl 0.57984 0.16534 0.95919 1.00000
  Tl8 Tl 0.95919 0.57984 0.16534 1.00000
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