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Ca6HoTh2Tl3

Alexandria ALEX

Alex-ID: agm012809367 · Space group: P-31m (#162)

Basic Information

Formula
Ca6HoTh2Tl3
Alex-ID
agm012809367
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
400.33
ų
Cell a
6.4071
Å
Cell b
6.4071
Å
Cell c
11.2604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6HoTh2Tl3
Ca
6.00 · 50.0%
Ho
1.00 · 8.3%
Th
2.00 · 16.7%
Tl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-39.0228
eV
Raw total energy
-39.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ca2Tl HoTh Th

Computed at

2024-06-29 00:50:42.873777

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: agm012809367).

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 agm012809367
data_agm012809367
_cell_length_a     6.40714
_cell_length_b     6.40714
_cell_length_c     11.26042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       400.32554
_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 0.33407 0.00000 0.27381 1.00000
  Ca2 Ca 0.33407 0.33407 0.72619 1.00000
  Ca3 Ca 0.66593 0.00000 0.72619 1.00000
  Ca4 Ca 0.00000 0.33407 0.27381 1.00000
  Ca5 Ca 0.66593 0.66593 0.27381 1.00000
  Ca6 Ca 0.00000 0.66593 0.72619 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
  Th2 Th 0.66667 0.33333 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
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