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HoSc3Cd

Alexandria ALEX

Alex-ID: agm005870329 · Space group: C2/m (#12)

Basic Information

Formula
HoSc3Cd
Alex-ID
agm005870329
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.56
ų
Cell a
3.4240
Å
Cell b
6.3361
Å
Cell c
12.0219
Å
α angle
86.35
°
β angle
90.00
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc3Cd
Ho
2.00 · 20.0%
Sc
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.0841
eV/atom
Corrected total energy
-49.8342
eV
Raw total energy
-49.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.9312
Total magnetisation
1.7585
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

Ho3Cd2 Sc2Cd Sc

Computed at

2023-07-05 16:41:54.218873

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: agm005870329).

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 agm005870329
data_agm005870329
_cell_length_a     3.42401
_cell_length_b     6.33605
_cell_length_c     12.02195
_cell_angle_alpha  86.34794
_cell_angle_beta   90.00301
_cell_angle_gamma  74.32221
_cell_volume       250.55904
_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 0.23884 0.52287 0.76236 1.00000
  Ho2 Ho 0.76116 0.47713 0.23764 1.00000
  Sc1 Sc 0.14928 0.70129 0.44289 1.00000
  Sc2 Sc 0.36689 0.26581 0.01861 1.00000
  Sc3 Sc 0.03118 0.93756 0.18295 1.00000
  Sc4 Sc 0.85072 0.29871 0.55711 1.00000
  Sc5 Sc 0.96882 0.06244 0.81705 1.00000
  Sc6 Sc 0.63311 0.73419 0.98139 1.00000
  Cd1 Cd 0.55607 0.88865 0.62465 1.00000
  Cd2 Cd 0.44393 0.11135 0.37535 1.00000
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