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BaHoTl

Alexandria ALEX

Alex-ID: agm003608908 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaHoTl
Alex-ID
agm003608908
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
228.26
ų
Cell a
5.2549
Å
Cell b
5.2533
Å
Cell c
8.2686
Å
α angle
90.01
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHoTl
Ba
2.00 · 33.3%
Ho
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.2825
eV/atom
Corrected total energy
-19.4299
eV
Raw total energy
-19.4299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
2.8930
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Ho9Tl4 Ho5Tl3 Ba2Tl

Computed at

2022-03-06 04:54:09.346396

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: agm003608908).

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 agm003608908
data_agm003608908
_cell_length_a     5.25487
_cell_length_b     5.25333
_cell_length_c     8.26859
_cell_angle_alpha  90.01256
_cell_angle_beta   90.01664
_cell_angle_gamma  90.00632
_cell_volume       228.25893
_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
  Ba1 Ba 0.81348 0.86638 0.55946 1.00000
  Ba2 Ba 0.31369 0.36654 0.27973 1.00000
  Ho1 Ho 0.81357 0.36649 0.91961 1.00000
  Ho2 Ho 0.31362 0.86645 0.91961 1.00000
  Tl1 Tl 0.81375 0.86661 0.13273 1.00000
  Tl2 Tl 0.31341 0.36635 0.70647 1.00000
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