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Ho3ErCd

Alexandria ALEX

Alex-ID: agm005773003 · Space group: C2/m (#12)

Basic Information

Formula
Ho3ErCd
Alex-ID
agm005773003
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.50
ų
Cell a
3.6149
Å
Cell b
6.6595
Å
Cell c
12.5717
Å
α angle
85.96
°
β angle
90.01
°
γ angle
74.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErCd
Ho
6.00 · 60.0%
Er
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.1059
eV/atom
Corrected total energy
-39.5028
eV
Raw total energy
-39.5028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
14.2771
Total magnetisation
0.0164
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

HoEr5 Ho2Cd Ho7Er2

Computed at

2023-07-03 05:14:21.639293

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: agm005773003).

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 agm005773003
data_agm005773003
_cell_length_a     3.61486
_cell_length_b     6.65952
_cell_length_c     12.57169
_cell_angle_alpha  85.95579
_cell_angle_beta   90.00702
_cell_angle_gamma  74.25048
_cell_volume       290.49583
_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 0.14615 0.70796 0.44450 1.00000
  Ho2 Ho 0.36568 0.26882 0.02085 1.00000
  Ho3 Ho 0.03462 0.93034 0.18954 1.00000
  Ho4 Ho 0.85385 0.29204 0.55550 1.00000
  Ho5 Ho 0.96538 0.06966 0.81046 1.00000
  Ho6 Ho 0.63432 0.73118 0.97915 1.00000
  Er1 Er 0.23261 0.53450 0.75578 1.00000
  Er2 Er 0.76739 0.46550 0.24422 1.00000
  Cd1 Cd 0.56130 0.87695 0.62731 1.00000
  Cd2 Cd 0.43870 0.12305 0.37269 1.00000
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