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Ho(ErTl)5

Alexandria ALEX

Alex-ID: agm003674005 · Space group: C2/m (#12)

Basic Information

Formula
Ho(ErTl)5
Alex-ID
agm003674005
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.44
ų
Cell a
5.8225
Å
Cell b
8.5488
Å
Cell c
7.0709
Å
α angle
98.87
°
β angle
90.00
°
γ angle
109.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ErTl)5
Ho
1.00 · 9.1%
Er
5.00 · 45.5%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2451
eV/atom
Formation energy
-0.0792
eV/atom
Corrected total energy
-40.0954
eV
Raw total energy
-40.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7868
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Ho2ErTl3 Ho5Tl4 Er5Tl4

Computed at

2022-04-09 13:50:24.255213

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: agm003674005).

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 agm003674005
data_agm003674005
_cell_length_a     5.82251
_cell_length_b     8.54878
_cell_length_c     7.07093
_cell_angle_alpha  98.87274
_cell_angle_beta   90.00000
_cell_angle_gamma  109.91014
_cell_volume       326.43761
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.63349 0.26697 0.40552 1.00000
  Er2 Er 0.67510 0.35019 0.91584 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.32490 0.64981 0.08416 1.00000
  Er5 Er 0.36651 0.73303 0.59448 1.00000
  Tl1 Tl 0.82413 0.64825 0.27010 1.00000
  Tl2 Tl 0.82973 0.65946 0.72287 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.17027 0.34054 0.27713 1.00000
  Tl5 Tl 0.17587 0.35175 0.72990 1.00000
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