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Ba2Hf(CoBi2)2

Alexandria ALEX

Alex-ID: agm011470145 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Hf(CoBi2)2
Alex-ID
agm011470145
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.49
ų
Cell a
7.7077
Å
Cell b
7.7077
Å
Cell c
7.9680
Å
α angle
77.97
°
β angle
77.97
°
γ angle
34.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hf(CoBi2)2
Ba
2.00 · 22.2%
Hf
1.00 · 11.1%
Co
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.3656
eV/atom
Corrected total energy
-46.8608
eV
Raw total energy
-46.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
5.0771
Total magnetisation
1.3460
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

BaBi2 HfCo2

Computed at

2024-05-28 16:46:57.558727

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: agm011470145).

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 agm011470145
data_agm011470145
_cell_length_a     7.70766
_cell_length_b     7.70766
_cell_length_c     7.96805
_cell_angle_alpha  77.97354
_cell_angle_beta   77.97354
_cell_angle_gamma  34.02267
_cell_volume       258.49395
_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 0.64250 0.64250 0.36905 1.00000
  Ba2 Ba 0.35750 0.35750 0.63095 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.10922 0.10922 0.00785 1.00000
  Co2 Co 0.89078 0.89078 0.99215 1.00000
  Bi1 Bi 0.70913 0.70913 0.88057 1.00000
  Bi2 Bi 0.29087 0.29087 0.11943 1.00000
  Bi3 Bi 0.96270 0.96270 0.27841 1.00000
  Bi4 Bi 0.03730 0.03730 0.72159 1.00000
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