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Ho2Tm5Tl2

Alexandria ALEX

Alex-ID: agm009644989 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm5Tl2
Alex-ID
agm009644989
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.14
ų
Cell a
6.6383
Å
Cell b
6.6383
Å
Cell c
11.9842
Å
α angle
71.29
°
β angle
71.29
°
γ angle
31.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm5Tl2
Ho
2.00 · 22.2%
Tm
5.00 · 55.6%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-37.2888
eV
Raw total energy
-37.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4591
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Tm5Tl3 HoTm5 Ho3Tm2Tl3

Computed at

2024-03-26 14:43:55

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: agm009644989).

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 agm009644989
data_agm009644989
_cell_length_a     6.63829
_cell_length_b     6.63829
_cell_length_c     11.98425
_cell_angle_alpha  71.29179
_cell_angle_beta   71.29179
_cell_angle_gamma  31.77076
_cell_volume       262.14309
_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 0.32306 0.32306 0.87303 1.00000
  Ho2 Ho 0.67694 0.67694 0.12697 1.00000
  Tm1 Tm 0.66001 0.66001 0.45148 1.00000
  Tm2 Tm 0.33999 0.33999 0.54852 1.00000
  Tm3 Tm 0.35598 0.35598 0.24352 1.00000
  Tm4 Tm 0.64402 0.64402 0.75648 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.98543 0.98543 0.66408 1.00000
  Tl2 Tl 0.01457 0.01457 0.33592 1.00000
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