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CaHo3Tl2

Alexandria ALEX

Alex-ID: agm034657140 · Space group: P2_1/m (#11)

Basic Information

Formula
CaHo3Tl2
Alex-ID
agm034657140
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
346.67
ų
Cell a
6.9633
Å
Cell b
5.2808
Å
Cell c
9.4275
Å
α angle
90.00
°
β angle
90.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo3Tl2
Ca
2.00 · 16.7%
Ho
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.2713
eV/atom
Corrected total energy
-44.1955
eV
Raw total energy
-44.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0518
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_2327_spg63

Decomposition

Ca3Ho2Tl3 Ho9Tl4 Ca2Tl

Computed at

2025-04-15 04:38:28

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: agm034657140).

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 agm034657140
data_agm034657140
_cell_length_a     6.96329
_cell_length_b     5.28084
_cell_length_c     9.42749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.22430
_cell_angle_gamma  90.00000
_cell_volume       346.66551
_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 0.48705 0.75000 0.72093 1.00000
  Ca2 Ca 0.51295 0.25000 0.27907 1.00000
  Ho1 Ho 0.70411 0.25000 0.92065 1.00000
  Ho2 Ho 0.29589 0.75000 0.07935 1.00000
  Ho3 Ho 0.01092 0.25000 0.21483 1.00000
  Ho4 Ho 0.98908 0.75000 0.78517 1.00000
  Ho5 Ho 0.79974 0.75000 0.42356 1.00000
  Ho6 Ho 0.20026 0.25000 0.57644 1.00000
  Tl1 Tl 0.76691 0.75000 0.09316 1.00000
  Tl2 Tl 0.23309 0.25000 0.90684 1.00000
  Tl3 Tl 0.74136 0.25000 0.59322 1.00000
  Tl4 Tl 0.25864 0.75000 0.40678 1.00000
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