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Ho3ScCd

Alexandria ALEX

Alex-ID: agm005772674 · Space group: C2/m (#12)

Basic Information

Formula
Ho3ScCd
Alex-ID
agm005772674
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.88
ų
Cell a
3.4393
Å
Cell b
8.0432
Å
Cell c
10.8555
Å
α angle
107.21
°
β angle
99.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ScCd
Ho
6.00 · 60.0%
Sc
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-42.1640
eV
Raw total energy
-42.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.4035
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

Ho2Cd Ho Sc

Computed at

2023-07-05 17:02:51.411453

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: agm005772674).

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 agm005772674
data_agm005772674
_cell_length_a     3.43931
_cell_length_b     8.04321
_cell_length_c     10.85552
_cell_angle_alpha  107.21186
_cell_angle_beta   99.11479
_cell_angle_gamma  90.00000
_cell_volume       282.87701
_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 0.01520 0.22746 0.03040 1.00000
  Ho2 Ho 0.98480 0.77254 0.96960 1.00000
  Ho3 Ho 0.37612 0.95614 0.75225 1.00000
  Ho4 Ho 0.62388 0.04386 0.24775 1.00000
  Ho5 Ho 0.17727 0.44504 0.35453 1.00000
  Ho6 Ho 0.82273 0.55496 0.64547 1.00000
  Sc1 Sc 0.73261 0.82234 0.46522 1.00000
  Sc2 Sc 0.26739 0.17766 0.53478 1.00000
  Cd1 Cd 0.57949 0.60379 0.15898 1.00000
  Cd2 Cd 0.42051 0.39621 0.84102 1.00000
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