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Ho4TlH

Alexandria ALEX

Alex-ID: agm003756014 · Space group: Cmcm (#63)

Basic Information

Formula
Ho4TlH
Alex-ID
agm003756014
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.59
ų
Cell a
5.0931
Å
Cell b
6.6974
Å
Cell c
8.7800
Å
α angle
90.00
°
β angle
106.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlH
Ho
8.00 · 66.7%
Tl
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.1764
eV/atom
Corrected total energy
-49.9575
eV
Raw total energy
-49.9575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
10.1479
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1162_spg63

Decomposition

Ho2TlH Ho

Computed at

2022-04-21 20:40:27.134989

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: agm003756014).

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 agm003756014
data_agm003756014
_cell_length_a     5.09312
_cell_length_b     6.69738
_cell_length_c     8.78003
_cell_angle_alpha  90.00000
_cell_angle_beta   106.88073
_cell_angle_gamma  90.00000
_cell_volume       286.58697
_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 0.89144 0.28059 0.78320 1.00000
  Ho2 Ho 0.10856 0.78059 0.21680 1.00000
  Ho3 Ho 0.49998 0.03052 0.99997 1.00000
  Ho4 Ho 0.50002 0.53052 0.00003 1.00000
  Ho5 Ho 0.69568 0.52349 0.39159 1.00000
  Ho6 Ho 0.30432 0.02349 0.60841 1.00000
  Ho7 Ho 0.69566 0.03762 0.39156 1.00000
  Ho8 Ho 0.30434 0.53762 0.60844 1.00000
  Tl1 Tl 0.89920 0.78063 0.79909 1.00000
  Tl2 Tl 0.10080 0.28063 0.20091 1.00000
  H1 H 0.59633 0.78055 0.19215 1.00000
  H2 H 0.40367 0.28055 0.80785 1.00000
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