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HoTlF4

Alexandria ALEX

Alex-ID: agm077447458 · Space group: C2 (#5)

Basic Information

Formula
HoTlF4
Alex-ID
agm077447458
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
214.25
ų
Cell a
7.0123
Å
Cell b
7.0123
Å
Cell c
7.5164
Å
α angle
88.72
°
β angle
91.28
°
γ angle
144.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTlF4
Ho
2.00 · 16.7%
Tl
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-3.6707
eV/atom
Corrected total energy
-69.3022
eV
Raw total energy
-69.3022
eV

Electronic Structure

Indirect band gap
4.3586
eV
Direct band gap
4.6054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_92_spg11

Decomposition

HoTl2F5 Ho2TlF7

Computed at

2025-01-14 13:29:53

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: agm077447458).

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 agm077447458
data_agm077447458
_cell_length_a     7.01228
_cell_length_b     7.01228
_cell_length_c     7.51645
_cell_angle_alpha  88.71870
_cell_angle_beta   91.28130
_cell_angle_gamma  144.55966
_cell_volume       214.25456
_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 0.52904 0.27897 0.89749 1.00000
  Ho2 Ho 0.27897 0.52904 0.10251 1.00000
  Tl1 Tl 0.01084 0.76203 0.39336 1.00000
  Tl2 Tl 0.76203 0.01084 0.60664 1.00000
  F1 F 0.81106 0.98992 0.15930 1.00000
  F2 F 0.25577 0.58850 0.38242 1.00000
  F3 F 0.34021 0.42807 0.84215 1.00000
  F4 F 0.45302 0.89933 0.90820 1.00000
  F5 F 0.58850 0.25577 0.61758 1.00000
  F6 F 0.98992 0.81106 0.84070 1.00000
  F7 F 0.42807 0.34021 0.15785 1.00000
  F8 F 0.89933 0.45302 0.09180 1.00000
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