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Ho3Zn3Cd

Alexandria ALEX

Alex-ID: agm005964574 · Space group: Imm2 (#44)

Basic Information

Formula
Ho3Zn3Cd
Alex-ID
agm005964574
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
159.86
ų
Cell a
4.5057
Å
Cell b
3.6009
Å
Cell c
10.2663
Å
α angle
100.10
°
β angle
102.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zn3Cd
Ho
3.00 · 42.9%
Zn
3.00 · 42.9%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.2827
eV/atom
Corrected total energy
-20.4729
eV
Raw total energy
-20.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Ho2ZnCd HoZn2

Computed at

2023-08-07 00:32:02.326777

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: agm005964574).

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 agm005964574
data_agm005964574
_cell_length_a     4.50568
_cell_length_b     3.60093
_cell_length_c     10.26629
_cell_angle_alpha  100.10057
_cell_angle_beta   102.67617
_cell_angle_gamma  90.00000
_cell_volume       159.85976
_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 0.29948 0.79948 0.59897 1.00000
  Ho2 Ho 0.69331 0.19331 0.38663 1.00000
  Ho3 Ho 0.00960 0.00960 0.01919 1.00000
  Zn1 Zn 0.14132 0.64132 0.28264 1.00000
  Zn2 Zn 0.85264 0.35264 0.70528 1.00000
  Zn3 Zn 0.57022 0.57022 0.14043 1.00000
  Cd1 Cd 0.43343 0.43343 0.86686 1.00000
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