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HoTm5Cd6

Alexandria ALEX

Alex-ID: agm006088022 · Space group: Cmmm (#65)

Basic Information

Formula
HoTm5Cd6
Alex-ID
agm006088022
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
304.07
ų
Cell a
5.2226
Å
Cell b
7.4077
Å
Cell c
8.2736
Å
α angle
90.00
°
β angle
71.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm5Cd6
Tm
5.00 · 41.7%
Ho
1.00 · 8.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-36.1916
eV
Raw total energy
-36.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.7832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HoTmCd2 TmCd

Computed at

2023-09-16 08:09:25.449300

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: agm006088022).

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 agm006088022
data_agm006088022
_cell_length_a     5.22258
_cell_length_b     7.40769
_cell_length_c     8.27360
_cell_angle_alpha  90.00105
_cell_angle_beta   71.80271
_cell_angle_gamma  90.00306
_cell_volume       304.07429
_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
  Tm1 Tm 0.66599 0.50000 0.66797 1.00000
  Tm2 Tm 0.33270 1.00000 0.33453 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66730 0.00000 0.66547 1.00000
  Tm5 Tm 0.33401 0.50000 0.33203 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.83287 0.74846 0.33430 1.00000
  Cd2 Cd 0.83287 0.25154 0.33430 1.00000
  Cd3 Cd 0.50000 0.25081 0.00000 1.00000
  Cd4 Cd 0.50000 0.74919 1.00000 1.00000
  Cd5 Cd 0.16713 0.74846 0.66570 1.00000
  Cd6 Cd 0.16713 0.25154 0.66570 1.00000
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