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Ho4TlAg

Alexandria ALEX

Alex-ID: agm003740211 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho4TlAg
Alex-ID
agm003740211
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.51
ų
Cell a
5.0199
Å
Cell b
5.0210
Å
Cell c
7.3601
Å
α angle
89.96
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlAg
Ho
4.00 · 66.7%
Tl
1.00 · 16.7%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-23.4822
eV
Raw total energy
-23.4822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.5920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

Ho9Tl4 Ho HoAg

Computed at

2022-04-18 05:24:45.631973

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: agm003740211).

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 agm003740211
data_agm003740211
_cell_length_a     5.01991
_cell_length_b     5.02102
_cell_length_c     7.36015
_cell_angle_alpha  89.96325
_cell_angle_beta   89.97958
_cell_angle_gamma  89.99955
_cell_volume       185.51287
_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 0.50119 0.99692 0.26051 1.00000
  Ho2 Ho 0.50140 0.99767 0.73574 1.00000
  Ho3 Ho 0.00148 0.49753 0.73572 1.00000
  Ho4 Ho 0.00111 0.49706 0.26059 1.00000
  Tl1 Tl 0.50130 0.49728 0.99811 1.00000
  Ag1 Ag 0.00132 0.99726 0.49817 1.00000
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