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BaHfReSe2

Alexandria ALEX

Alex-ID: agm001421702 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaHfReSe2
Alex-ID
agm001421702
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.40
ų
Cell a
5.7194
Å
Cell b
5.7194
Å
Cell c
5.5149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHfReSe2
Re
1.00 · 20.0%
Hf
1.00 · 20.0%
Ba
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
3.3180
eV/atom
Formation energy
1.9594
eV/atom
Corrected total energy
-21.5085
eV
Raw total energy
-21.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0971
Total magnetisation
2.6463
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ba(HfSe2)4 HfRe2 Ba4HfSe6 Hf5Re24

Computed at

2019-11-25 07:26:33

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: agm001421702).

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 agm001421702
data_agm001421702
_cell_length_a     5.71942
_cell_length_b     5.71942
_cell_length_c     5.51489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.40162
_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
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
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