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Ba(HfSe2)4

Alexandria ALEX

Alex-ID: agm062124646 · Space group: C2/m (#12)

Basic Information

Formula
Ba(HfSe2)4
Alex-ID
agm062124646
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.90
ų
Cell a
7.5054
Å
Cell b
7.5054
Å
Cell c
10.3339
Å
α angle
57.58
°
β angle
57.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(HfSe2)4
Ba
1.00 · 7.7%
Hf
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.4589
eV/atom
Corrected total energy
-88.6266
eV
Raw total energy
-88.6266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.0324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_175_spg12

Decomposition

Ba(HfSe2)4

Computed at

2024-09-13 12:57:11.005435

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: agm062124646).

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 agm062124646
data_agm062124646
_cell_length_a     7.50537
_cell_length_b     7.50537
_cell_length_c     10.33391
_cell_angle_alpha  57.57869
_cell_angle_beta   57.57869
_cell_angle_gamma  60.00015
_cell_volume       395.90447
_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 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.75731 0.24269 0.50000 1.00000
  Hf2 Hf 0.24269 0.75731 0.50000 1.00000
  Hf3 Hf 0.24595 0.24595 0.50338 1.00000
  Hf4 Hf 0.75405 0.75405 0.49662 1.00000
  Se1 Se 0.98748 0.48467 0.69901 1.00000
  Se2 Se 0.48467 0.98748 0.69901 1.00000
  Se3 Se 0.48717 0.48717 0.69317 1.00000
  Se4 Se 0.98423 0.98423 0.70127 1.00000
  Se5 Se 0.01577 0.01577 0.29873 1.00000
  Se6 Se 0.51283 0.51283 0.30683 1.00000
  Se7 Se 0.51533 0.01252 0.30099 1.00000
  Se8 Se 0.01252 0.51533 0.30099 1.00000
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