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Ho2HgSb

Alexandria ALEX

Alex-ID: agm005758723 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2HgSb
Alex-ID
agm005758723
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
224.66
ų
Cell a
4.5484
Å
Cell b
4.1363
Å
Cell c
12.1195
Å
α angle
99.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2HgSb
Ho
4.00 · 50.0%
Hg
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.7254
eV/atom
Corrected total energy
-33.0842
eV
Raw total energy
-33.0842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.3280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

HoHg HoSb

Computed at

2023-07-13 10:20:20.251939

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: agm005758723).

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 agm005758723
data_agm005758723
_cell_length_a     4.54836
_cell_length_b     4.13626
_cell_length_c     12.11952
_cell_angle_alpha  99.82529
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.66228
_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 0.75000 0.68115 0.36230 1.00000
  Ho2 Ho 0.25000 0.31885 0.63770 1.00000
  Ho3 Ho 0.75000 0.93560 0.87119 1.00000
  Ho4 Ho 0.25000 0.06440 0.12881 1.00000
  Hg1 Hg 0.25000 0.45581 0.91163 1.00000
  Hg2 Hg 0.75000 0.54419 0.08837 1.00000
  Sb1 Sb 0.25000 0.18990 0.37980 1.00000
  Sb2 Sb 0.75000 0.81010 0.62020 1.00000
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