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AcHoSbSe

Alexandria ALEX

Alex-ID: agm005203594 · Space group: R-3m (#166)

Basic Information

Formula
AcHoSbSe
Alex-ID
agm005203594
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.04
ų
Cell a
5.2654
Å
Cell b
5.2654
Å
Cell c
11.6909
Å
α angle
76.99
°
β angle
76.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoSbSe
Ac
2.00 · 25.0%
Ho
2.00 · 25.0%
Sb
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-1.2830
eV/atom
Corrected total energy
-42.8635
eV
Raw total energy
-42.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
8.8174
Total magnetisation
0.1157
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Ho4Sb3Se AcSe Ac3Sb2Se

Computed at

2022-07-10 18:04:09.063936

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: agm005203594).

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 agm005203594
data_agm005203594
_cell_length_a     5.26540
_cell_length_b     5.26540
_cell_length_c     11.69089
_cell_angle_alpha  76.98580
_cell_angle_beta   76.98580
_cell_angle_gamma  60.00000
_cell_volume       271.04355
_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
  Ac1 Ac 0.61514 0.61514 0.15459 1.00000
  Ac2 Ac 0.38486 0.38486 0.84541 1.00000
  Ho1 Ho 0.79548 0.79548 0.61355 1.00000
  Ho2 Ho 0.20452 0.20452 0.38645 1.00000
  Sb1 Sb 0.11353 0.11353 0.65940 1.00000
  Sb2 Sb 0.88647 0.88647 0.34060 1.00000
  Se1 Se 0.70630 0.70630 0.88110 1.00000
  Se2 Se 0.29370 0.29370 0.11890 1.00000
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