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HoScAg

Alexandria ALEX

Alex-ID: agm005644813 · Space group: Cmcm (#63)

Basic Information

Formula
HoScAg
Alex-ID
agm005644813
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.61
ų
Cell a
4.8740
Å
Cell b
4.9169
Å
Cell c
6.5465
Å
α angle
89.99
°
β angle
111.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScAg
Ho
2.00 · 33.3%
Sc
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.1474
eV/atom
Corrected total energy
-28.4069
eV
Raw total energy
-28.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.2104
Total magnetisation
1.7377
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Sc HoAg

Computed at

2023-06-19 12:21:32.580367

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: agm005644813).

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 agm005644813
data_agm005644813
_cell_length_a     4.87400
_cell_length_b     4.91695
_cell_length_c     6.54650
_cell_angle_alpha  89.99305
_cell_angle_beta   111.85507
_cell_angle_gamma  89.99999
_cell_volume       145.61222
_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 0.09858 0.75021 0.19717 1.00000
  Ho2 Ho 0.90142 0.24979 0.80283 1.00000
  Sc1 Sc 0.40114 0.75009 0.80227 1.00000
  Sc2 Sc 0.59887 0.24991 0.19773 1.00000
  Ag1 Ag 0.75418 0.74946 0.50836 1.00000
  Ag2 Ag 0.24582 0.25054 0.49164 1.00000
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