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Ho2TlCd5

Alexandria ALEX

Alex-ID: agm005990872 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2TlCd5
Alex-ID
agm005990872
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.51
ų
Cell a
3.5655
Å
Cell b
11.4135
Å
Cell c
10.0139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TlCd5
Ho
4.00 · 25.0%
Tl
2.00 · 12.5%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.1679
eV/atom
Corrected total energy
-34.9681
eV
Raw total energy
-34.9681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.7259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_979_spg63

Decomposition

HoTl3 HoCd3

Computed at

2023-08-21 22:52:56

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: agm005990872).

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 agm005990872
data_agm005990872
_cell_length_a     3.56551
_cell_length_b     11.41353
_cell_length_c     10.01385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.98619
_cell_volume       402.51214
_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 0.82090 0.64179 0.75000 1.00000
  Ho2 Ho 0.17910 0.35821 0.25000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.44249 0.88498 0.75000 1.00000
  Tl2 Tl 0.55751 0.11502 0.25000 1.00000
  Cd1 Cd 0.21815 0.43631 0.89579 1.00000
  Cd2 Cd 0.78185 0.56369 0.10421 1.00000
  Cd3 Cd 0.21815 0.43631 0.60421 1.00000
  Cd4 Cd 0.78185 0.56369 0.39579 1.00000
  Cd5 Cd 0.37353 0.74707 0.99818 1.00000
  Cd6 Cd 0.62647 0.25293 0.00182 1.00000
  Cd7 Cd 0.37353 0.74707 0.50182 1.00000
  Cd8 Cd 0.62647 0.25293 0.49818 1.00000
  Cd9 Cd 0.57206 0.14411 0.75000 1.00000
  Cd10 Cd 0.42794 0.85589 0.25000 1.00000
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