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HoSc3Ag8

Alexandria ALEX

Alex-ID: agm017257191 · Space group: Immm (#71)

Basic Information

Formula
HoSc3Ag8
Alex-ID
agm017257191
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.90
ų
Cell a
7.2841
Å
Cell b
7.2841
Å
Cell c
7.2841
Å
α angle
138.97
°
β angle
103.15
°
γ angle
91.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc3Ag8
Ho
1.00 · 8.3%
Sc
3.00 · 25.0%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-49.8578
eV
Raw total energy
-49.8578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
6.2097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_189_spg139

Decomposition

HoAg2 ScAg2

Computed at

2025-01-19 05:40:36

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: agm017257191).

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 agm017257191
data_agm017257191
_cell_length_a     7.28413
_cell_length_b     7.28413
_cell_length_c     7.28413
_cell_angle_alpha  138.97467
_cell_angle_beta   103.14871
_cell_angle_gamma  91.03719
_cell_volume       235.90294
_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 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.24844 0.24844 0.00000 1.00000
  Sc2 Sc 0.75156 0.75156 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.66889 0.50000 0.16889 1.00000
  Ag2 Ag 0.16287 0.00000 0.16287 1.00000
  Ag3 Ag 0.33111 0.50000 0.83111 1.00000
  Ag4 Ag 0.83713 0.00000 0.83713 1.00000
  Ag5 Ag 0.92308 0.25517 0.66791 1.00000
  Ag6 Ag 0.58725 0.25517 0.33209 1.00000
  Ag7 Ag 0.07692 0.74483 0.33209 1.00000
  Ag8 Ag 0.41275 0.74483 0.66791 1.00000
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