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CaLa2HoTl4

Alexandria ALEX

Alex-ID: agm019949280 · Space group: R-3m (#166)

Basic Information

Formula
CaLa2HoTl4
Alex-ID
agm019949280
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.70
ų
Cell a
5.5266
Å
Cell b
5.5266
Å
Cell c
9.6017
Å
α angle
73.38
°
β angle
106.62
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2HoTl4
Ca
1.00 · 12.5%
La
2.00 · 25.0%
Ho
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.4111
eV/atom
Corrected total energy
-29.1894
eV
Raw total energy
-29.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ca5LaTl6 La3Tl5 CaLa2Tl3 La2Ho3Tl4

Computed at

2025-07-01 17:26:35

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: agm019949280).

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 agm019949280
data_agm019949280
_cell_length_a     5.52665
_cell_length_b     5.52665
_cell_length_c     9.60165
_cell_angle_alpha  73.38415
_cell_angle_beta   106.61585
_cell_angle_gamma  120.01788
_cell_volume       239.69517
_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 0.50000 1.00000
  La1 La 0.25378 0.74622 0.26228 1.00000
  La2 La 0.74622 0.25378 0.73772 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.87238 0.12762 0.11642 1.00000
  Tl2 Tl 0.62112 0.37888 0.36479 1.00000
  Tl3 Tl 0.12762 0.87238 0.88358 1.00000
  Tl4 Tl 0.37888 0.62112 0.63521 1.00000
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