Navigation

HEAS Data Platform · Materials Science Database

Ho4Tl2H

Alexandria ALEX

Alex-ID: agm003447628 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho4Tl2H
Alex-ID
agm003447628
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
352.58
ų
Cell a
6.1274
Å
Cell b
6.7087
Å
Cell c
9.2569
Å
α angle
90.00
°
β angle
112.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tl2H
Ho
8.00 · 57.1%
Tl
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-57.5955
eV
Raw total energy
-57.5955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6090
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

Ho2TlH Ho9Tl4 Ho5Tl3

Computed at

2022-02-17 17:26:27.185820

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: agm003447628).

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 agm003447628
data_agm003447628
_cell_length_a     6.12741
_cell_length_b     6.70865
_cell_length_c     9.25685
_cell_angle_alpha  90.00000
_cell_angle_beta   112.09036
_cell_angle_gamma  90.00000
_cell_volume       352.58486
_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 0.53134 0.49969 0.26813 1.00000
  Ho2 Ho 0.10986 0.75000 0.92970 1.00000
  Ho3 Ho 0.89014 0.25000 0.07030 1.00000
  Ho4 Ho 0.53134 0.00031 0.26813 1.00000
  Ho5 Ho 0.90782 0.25000 0.62729 1.00000
  Ho6 Ho 0.46866 0.99969 0.73187 1.00000
  Ho7 Ho 0.46866 0.50031 0.73187 1.00000
  Ho8 Ho 0.09218 0.75000 0.37271 1.00000
  Tl1 Tl 0.69744 0.75000 0.04206 1.00000
  Tl2 Tl 0.30256 0.25000 0.95794 1.00000
  Tl3 Tl 0.21309 0.25000 0.42028 1.00000
  Tl4 Tl 0.78691 0.75000 0.57972 1.00000
  H1 H 0.27337 0.75000 0.19940 1.00000
  H2 H 0.72663 0.25000 0.80060 1.00000
Get direct link