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PrHoTl4

Alexandria ALEX

Alex-ID: agm003752002 · Space group: P2/m (#10)

Basic Information

Formula
PrHoTl4
Alex-ID
agm003752002
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.86
ų
Cell a
3.8237
Å
Cell b
5.1137
Å
Cell c
8.7895
Å
α angle
90.00
°
β angle
89.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoTl4
Pr
1.00 · 16.7%
Ho
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-20.2641
eV
Raw total energy
-20.2641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
3.1847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

HoTl PrTl3

Computed at

2022-04-18 22:37:02.243004

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: agm003752002).

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 agm003752002
data_agm003752002
_cell_length_a     3.82367
_cell_length_b     5.11373
_cell_length_c     8.78949
_cell_angle_alpha  89.99848
_cell_angle_beta   89.53579
_cell_angle_gamma  89.99990
_cell_volume       171.85704
_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
  Pr1 Pr 0.25227 0.49732 0.99897 1.00000
  Ho1 Ho 0.25002 0.99730 0.49722 1.00000
  Tl1 Tl 0.87353 0.99735 0.16987 1.00000
  Tl2 Tl 0.62520 0.99725 0.82494 1.00000
  Tl3 Tl 0.90419 0.49721 0.66045 1.00000
  Tl4 Tl 0.60258 0.49730 0.33737 1.00000
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