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Ho6Er2Tl

Alexandria ALEX

Alex-ID: agm005646066 · Space group: C2/c (#15)

Basic Information

Formula
Ho6Er2Tl
Alex-ID
agm005646066
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
556.71
ų
Cell a
6.3522
Å
Cell b
9.3825
Å
Cell c
9.3825
Å
α angle
92.27
°
β angle
86.60
°
γ angle
86.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Er2Tl
Ho
12.00 · 66.7%
Er
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-77.2316
eV
Raw total energy
-77.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
23.7375
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB2C6_2214_spg15

Decomposition

Ho7Er2 Ho9Tl4 HoEr5

Computed at

2023-07-07 12:26:29.613147

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: agm005646066).

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 agm005646066
data_agm005646066
_cell_length_a     6.35215
_cell_length_b     9.38253
_cell_length_c     9.38253
_cell_angle_alpha  92.27344
_cell_angle_beta   86.60299
_cell_angle_gamma  86.60299
_cell_volume       556.70556
_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 0.92181 0.52971 0.67194 1.00000
  Ho2 Ho 0.57819 0.32806 0.47029 1.00000
  Ho3 Ho 0.07819 0.47029 0.32806 1.00000
  Ho4 Ho 0.42181 0.67194 0.52971 1.00000
  Ho5 Ho 0.90067 0.81023 0.40674 1.00000
  Ho6 Ho 0.59933 0.59326 0.18977 1.00000
  Ho7 Ho 0.09933 0.18977 0.59326 1.00000
  Ho8 Ho 0.40067 0.40674 0.81023 1.00000
  Ho9 Ho 0.07764 0.68810 0.03713 1.00000
  Ho10 Ho 0.42236 0.96287 0.31190 1.00000
  Ho11 Ho 0.92236 0.31190 0.96287 1.00000
  Ho12 Ho 0.57764 0.03713 0.68810 1.00000
  Er1 Er 0.55764 0.73523 0.86325 1.00000
  Er2 Er 0.94236 0.13675 0.26477 1.00000
  Er3 Er 0.44236 0.26477 0.13675 1.00000
  Er4 Er 0.05764 0.86325 0.73523 1.00000
  Tl1 Tl 0.25000 0.01660 0.98340 1.00000
  Tl2 Tl 0.75000 0.98340 0.01660 1.00000
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