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BaHoIn

Alexandria ALEX

Alex-ID: agm005701409 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaHoIn
Alex-ID
agm005701409
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
228.72
ų
Cell a
5.2347
Å
Cell b
5.2347
Å
Cell c
8.3468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHoIn
Ba
2.00 · 33.3%
Ho
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-20.3659
eV
Raw total energy
-20.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.2608
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

ABC_9432_spg129

Decomposition

Ho5In3 Ba2In Ba3In

Computed at

2023-06-17 16:27:20.819437

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: agm005701409).

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 agm005701409
data_agm005701409
_cell_length_a     5.23472
_cell_length_b     5.23472
_cell_length_c     8.34676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.72071
_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
  Ba1 Ba 0.00000 0.50000 0.85705 1.00000
  Ba2 Ba 0.50000 0.00000 0.14295 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.28599 1.00000
  In2 In 0.50000 0.00000 0.71401 1.00000
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