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Ho4Er3Tl2

Alexandria ALEX

Alex-ID: agm003333196 · Space group: C2/m (#12)

Basic Information

Formula
Ho4Er3Tl2
Alex-ID
agm003333196
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.48
ų
Cell a
5.3503
Å
Cell b
6.5692
Å
Cell c
10.1384
Å
α angle
122.42
°
β angle
90.00
°
γ angle
114.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er3Tl2
Ho
4.00 · 44.4%
Er
3.00 · 33.3%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.1532
eV/atom
Corrected total energy
-38.1144
eV
Raw total energy
-38.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Ho5(ErTl)4 Ho9Tl4 HoEr5

Computed at

2022-01-29 15:04:27.528805

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: agm003333196).

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 agm003333196
data_agm003333196
_cell_length_a     5.35027
_cell_length_b     6.56924
_cell_length_c     10.13845
_cell_angle_alpha  122.42132
_cell_angle_beta   90.00000
_cell_angle_gamma  114.03040
_cell_volume       263.47890
_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 0.73374 0.46748 0.08266 1.00000
  Ho2 Ho 0.26626 0.53252 0.91734 1.00000
  Ho3 Ho 0.90158 0.80316 0.57114 1.00000
  Ho4 Ho 0.09842 0.19684 0.42886 1.00000
  Er1 Er 0.64591 0.29182 0.67868 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.35409 0.70818 0.32132 1.00000
  Tl1 Tl 0.58470 0.16940 0.25361 1.00000
  Tl2 Tl 0.41530 0.83060 0.74639 1.00000
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