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La3Ho3TcBi2

Alexandria ALEX

Alex-ID: agm039022012 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Ho3TcBi2
Alex-ID
agm039022012
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
277.93
ų
Cell a
8.5286
Å
Cell b
8.5286
Å
Cell c
4.4122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho3TcBi2
La
3.00 · 33.3%
Ho
3.00 · 33.3%
Tc
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.5387
eV/atom
Corrected total energy
-51.4944
eV
Raw total energy
-51.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0602
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ho3Tc La5Bi3 LaBi

Computed at

2024-12-30 04:27:35

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: agm039022012).

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 agm039022012
data_agm039022012
_cell_length_a     8.52865
_cell_length_b     8.52865
_cell_length_c     4.41216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       277.93434
_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 0.39536 0.00000 0.00000 1.00000
  La2 La 0.60464 0.60464 0.00000 1.00000
  La3 La 0.00000 0.39536 0.00000 1.00000
  Ho1 Ho 0.00000 0.77508 0.50000 1.00000
  Ho2 Ho 0.22492 0.22492 0.50000 1.00000
  Ho3 Ho 0.77508 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.66667 0.33333 0.50000 1.00000
  Bi2 Bi 0.33333 0.66667 0.50000 1.00000
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