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Hf3BeSe

Alexandria ALEX

Alex-ID: agm017667875 · Space group: P2_1/m (#11)

Basic Information

Formula
Hf3BeSe
Alex-ID
agm017667875
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
180.18
ų
Cell a
7.1331
Å
Cell b
3.5052
Å
Cell c
7.5698
Å
α angle
90.00
°
β angle
107.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3BeSe
Hf
6.00 · 60.0%
Be
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.5277
eV/atom
Corrected total energy
-79.4311
eV
Raw total energy
-79.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.7870
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC3_131_spg11

Decomposition

Hf2Se HfBe5 Hf

Computed at

2024-12-10 13:39:37

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: agm017667875).

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 agm017667875
data_agm017667875
_cell_length_a     7.13313
_cell_length_b     3.50523
_cell_length_c     7.56985
_cell_angle_alpha  90.00000
_cell_angle_beta   107.82759
_cell_angle_gamma  90.00000
_cell_volume       180.18265
_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
  Hf1 Hf 0.31437 0.25000 0.43156 1.00000
  Hf2 Hf 0.66750 0.25000 0.91685 1.00000
  Hf3 Hf 0.06556 0.25000 0.72540 1.00000
  Hf4 Hf 0.33250 0.75000 0.08315 1.00000
  Hf5 Hf 0.93444 0.75000 0.27460 1.00000
  Hf6 Hf 0.68563 0.75000 0.56844 1.00000
  Be1 Be 0.93756 0.75000 0.92161 1.00000
  Be2 Be 0.06244 0.25000 0.07839 1.00000
  Se1 Se 0.36958 0.75000 0.72539 1.00000
  Se2 Se 0.63042 0.25000 0.27461 1.00000
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