Navigation

HEAS Data Platform · Materials Science Database

Ho3TlCd2

Alexandria ALEX

Alex-ID: agm033679633 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho3TlCd2
Alex-ID
agm033679633
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
314.94
ų
Cell a
5.2914
Å
Cell b
5.2914
Å
Cell c
12.9883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlCd2
Ho
6.00 · 50.0%
Tl
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3227
eV/atom
Corrected total energy
-39.7698
eV
Raw total energy
-39.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7852
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ho2TlCd Ho6TlCd5

Computed at

2024-12-16 12:58:43

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: agm033679633).

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 agm033679633
data_agm033679633
_cell_length_a     5.29139
_cell_length_b     5.29139
_cell_length_c     12.98829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       314.93575
_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
  Ho1 Ho 0.33333 0.66667 0.41435 1.00000
  Ho2 Ho 0.66667 0.33333 0.08319 1.00000
  Ho3 Ho 0.00000 0.00000 0.75230 1.00000
  Ho4 Ho 0.00000 0.00000 0.24770 1.00000
  Ho5 Ho 0.33333 0.66667 0.91681 1.00000
  Ho6 Ho 0.66667 0.33333 0.58565 1.00000
  Tl1 Tl 0.33333 0.66667 0.66464 1.00000
  Tl2 Tl 0.66667 0.33333 0.33536 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.33333 0.66667 0.16067 1.00000
  Cd3 Cd 0.66667 0.33333 0.83933 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link