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Ce2HoSc4Hg

Alexandria ALEX

Alex-ID: agm012800928 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce2HoSc4Hg
Alex-ID
agm012800928
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.23
ų
Cell a
5.1784
Å
Cell b
5.1784
Å
Cell c
7.5788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoSc4Hg
Ce
2.00 · 25.0%
Ho
1.00 · 12.5%
Sc
4.00 · 50.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-41.9200
eV
Raw total energy
-41.9200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3931
Total magnetisation
0.9423
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

HoScHg Ce Sc

Computed at

2024-06-01 14:20:25.776108

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: agm012800928).

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 agm012800928
data_agm012800928
_cell_length_a     5.17843
_cell_length_b     5.17843
_cell_length_c     7.57878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.23396
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.77499 1.00000
  Sc2 Sc 0.00000 0.50000 0.22501 1.00000
  Sc3 Sc 0.50000 0.00000 0.22501 1.00000
  Sc4 Sc 0.50000 0.00000 0.77499 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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