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HoCrSb

Alexandria ALEX

Alex-ID: agm002266366 · Space group: I4/mmm (#139)

Basic Information

Formula
HoCrSb
Alex-ID
agm002266366
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.61
ų
Cell a
4.2841
Å
Cell b
4.2841
Å
Cell c
8.0860
Å
α angle
105.35
°
β angle
105.35
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCrSb
Sb
2.00 · 33.3%
Ho
2.00 · 33.3%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3989
eV/atom
Formation energy
-0.3431
eV/atom
Corrected total energy
-38.7073
eV
Raw total energy
-38.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.6914
Total magnetisation
7.2220
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Cr HoSb

Computed at

2018-12-11 16:47:07

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: agm002266366).

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 agm002266366
data_agm002266366
_cell_length_a     4.28413
_cell_length_b     4.28413
_cell_length_c     8.08602
_cell_angle_alpha  105.35441
_cell_angle_beta   105.35441
_cell_angle_gamma  90.01263
_cell_volume       137.60854
_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
  Sb1 Sb 0.12537 0.12537 0.25078 1.00000
  Sb2 Sb 0.87463 0.87463 0.74922 1.00000
  Ho1 Ho 0.33394 0.33394 0.66787 1.00000
  Ho2 Ho 0.66606 0.66606 0.33213 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
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