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BaCaHf2

Alexandria ALEX

Alex-ID: agm002811140 · Space group: I-42d (#122)

Basic Information

Formula
BaCaHf2
Alex-ID
agm002811140
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
251.24
ų
Cell a
8.9915
Å
Cell b
8.9915
Å
Cell c
7.0768
Å
α angle
50.56
°
β angle
50.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaHf2
Ca
2.00 · 25.0%
Hf
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1206
eV/atom
Formation energy
1.1206
eV/atom
Corrected total energy
-38.6986
eV
Raw total energy
-38.6986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba Ca Hf

Computed at

2017-01-24 23:22:10

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: agm002811140).

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 agm002811140
data_agm002811140
_cell_length_a     8.99150
_cell_length_b     8.99150
_cell_length_c     7.07679
_cell_angle_alpha  50.55914
_cell_angle_beta   50.55914
_cell_angle_gamma  90.00000
_cell_volume       251.24273
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.62281 0.12500 0.25000 1.00000
  Hf2 Hf 0.12719 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.37719 0.75000 1.00000
  Hf4 Hf 0.87500 0.87281 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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