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Ho2Er2Sb2C

Alexandria ALEX

Alex-ID: agm024102274 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2Er2Sb2C
Alex-ID
agm024102274
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.16
ų
Cell a
8.4871
Å
Cell b
8.4871
Å
Cell c
8.4871
Å
α angle
147.36
°
β angle
147.36
°
γ angle
46.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er2Sb2C
Ho
2.00 · 28.6%
Er
2.00 · 28.6%
Sb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.7675
eV/atom
Corrected total energy
-41.1243
eV
Raw total energy
-41.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.7402
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ho5Sb3C Er3SbC Er5Sb3C

Computed at

2025-01-20 14:02:06

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: agm024102274).

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 agm024102274
data_agm024102274
_cell_length_a     8.48715
_cell_length_b     8.48715
_cell_length_c     8.48715
_cell_angle_alpha  147.36312
_cell_angle_beta   147.36312
_cell_angle_gamma  46.82642
_cell_volume       177.16008
_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
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.15629 0.15629 0.00000 1.00000
  Er2 Er 0.84371 0.84371 0.00000 1.00000
  Sb1 Sb 0.35701 0.35701 0.00000 1.00000
  Sb2 Sb 0.64299 0.64299 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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