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AcHoTl4

Alexandria ALEX

Alex-ID: agm003752005 · Space group: P-3m1 (#164)

Basic Information

Formula
AcHoTl4
Alex-ID
agm003752005
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
182.17
ų
Cell a
5.1750
Å
Cell b
5.1787
Å
Cell c
9.4026
Å
α angle
73.95
°
β angle
105.79
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoTl4
Ac
1.00 · 16.7%
Ho
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.2520
eV/atom
Corrected total energy
-19.6641
eV
Raw total energy
-19.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.2133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

HoTl AcTl3

Computed at

2022-04-18 15:06:56.436761

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: agm003752005).

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 agm003752005
data_agm003752005
_cell_length_a     5.17500
_cell_length_b     5.17866
_cell_length_c     9.40258
_cell_angle_alpha  73.94782
_cell_angle_beta   105.79069
_cell_angle_gamma  59.90820
_cell_volume       182.17077
_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
  Ac1 Ac 0.50132 0.49728 0.99815 1.00000
  Ho1 Ho 0.00131 0.99729 0.49814 1.00000
  Tl1 Tl 0.38331 0.94852 0.21355 1.00000
  Tl2 Tl 0.61930 0.04603 0.78273 1.00000
  Tl3 Tl 0.82938 0.50260 0.65944 1.00000
  Tl4 Tl 0.17318 0.49200 0.33681 1.00000
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