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La2(HoBi)3

Alexandria ALEX

Alex-ID: agm010010388 · Space group: P6_3/mcm (#193)

Basic Information

Formula
La2(HoBi)3
Alex-ID
agm010010388
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
498.47
ų
Cell a
9.4409
Å
Cell b
9.4409
Å
Cell c
6.4577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(HoBi)3
La
4.00 · 25.0%
Ho
6.00 · 37.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-81.6667
eV
Raw total energy
-81.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
12.9890
Total magnetisation
1.1546
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Ho5Bi3 Ho LaBi

Computed at

2024-03-27 13:49:52

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: agm010010388).

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 agm010010388
data_agm010010388
_cell_length_a     9.44092
_cell_length_b     9.44092
_cell_length_c     6.45775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       498.47151
_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
  La1 La 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.50000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  Ho1 Ho 0.24278 0.00000 0.75000 1.00000
  Ho2 Ho 0.75722 0.75722 0.75000 1.00000
  Ho3 Ho 0.00000 0.24278 0.75000 1.00000
  Ho4 Ho 0.75722 0.00000 0.25000 1.00000
  Ho5 Ho 0.24278 0.24278 0.25000 1.00000
  Ho6 Ho 0.00000 0.75722 0.25000 1.00000
  Bi1 Bi 0.62246 0.00000 0.75000 1.00000
  Bi2 Bi 0.37754 0.37754 0.75000 1.00000
  Bi3 Bi 0.00000 0.62246 0.75000 1.00000
  Bi4 Bi 0.37754 0.00000 0.25000 1.00000
  Bi5 Bi 0.62246 0.62246 0.25000 1.00000
  Bi6 Bi 0.00000 0.37754 0.25000 1.00000
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