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Ho2Sc5Bi3C2

Alexandria ALEX

Alex-ID: agm016351069 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ho2Sc5Bi3C2
Alex-ID
agm016351069
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.27
ų
Cell a
12.9153
Å
Cell b
12.9153
Å
Cell c
12.9153
Å
α angle
159.61
°
β angle
159.61
°
γ angle
28.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sc5Bi3C2
Ho
2.00 · 16.7%
Sc
5.00 · 41.7%
Bi
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7098
eV/atom
Corrected total energy
-79.4227
eV
Raw total energy
-79.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
9.8248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Ho2Sc5Bi3C2

Computed at

2024-09-26 16:19:26.535449

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: agm016351069).

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 agm016351069
data_agm016351069
_cell_length_a     12.91527
_cell_length_b     12.91527
_cell_length_c     12.91527
_cell_angle_alpha  159.61419
_cell_angle_beta   159.61419
_cell_angle_gamma  28.98618
_cell_volume       261.26988
_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 0.68952 0.68952 0.00000 1.00000
  Ho2 Ho 0.31048 0.31048 0.00000 1.00000
  Sc1 Sc 0.59035 0.09035 0.50000 1.00000
  Sc2 Sc 0.40965 0.90965 0.50000 1.00000
  Sc3 Sc 0.09035 0.59035 0.50000 1.00000
  Sc4 Sc 0.90965 0.40965 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.18037 0.18037 0.00000 1.00000
  Bi2 Bi 0.81963 0.81963 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  C1 C 0.40794 0.40794 0.00000 1.00000
  C2 C 0.59206 0.59206 0.00000 1.00000
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