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Ho6Tl2FeH

Alexandria ALEX

Alex-ID: agm007451680 · Space group: I4/m (#87)

Basic Information

Formula
Ho6Tl2FeH
Alex-ID
agm007451680
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
248.28
ų
Cell a
7.0634
Å
Cell b
7.0634
Å
Cell c
7.0634
Å
α angle
120.24
°
β angle
120.24
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tl2FeH
Ho
6.00 · 60.0%
Tl
2.00 · 20.0%
Fe
1.00 · 10.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.2004
eV/atom
Corrected total energy
-45.9101
eV
Raw total energy
-45.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

Ho8Tl3Fe HoH2 HoFe2

Computed at

2024-03-06 01:59:28.634281

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: agm007451680).

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 agm007451680
data_agm007451680
_cell_length_a     7.06342
_cell_length_b     7.06342
_cell_length_c     7.06342
_cell_angle_alpha  120.23837
_cell_angle_beta   120.23837
_cell_angle_gamma  89.58763
_cell_volume       248.28448
_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 0.23245 0.27127 0.50372 1.00000
  Ho2 Ho 0.72873 0.23245 0.96118 1.00000
  Ho3 Ho 0.76755 0.72873 0.49628 1.00000
  Ho4 Ho 0.25133 0.25133 0.00000 1.00000
  Ho5 Ho 0.27127 0.76755 0.03882 1.00000
  Ho6 Ho 0.74867 0.74867 0.00000 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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