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HEAS Data Platform · Materials Science Database

Be4GaNi5

Alexandria ALEX

Alex-ID: agm006116505 · Space group: P4/mmm (#123)

Basic Information

Formula
Be4GaNi5
Alex-ID
agm006116505
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
96.05
ų
Cell a
2.6270
Å
Cell b
2.6270
Å
Cell c
13.9184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4GaNi5
Be
4.00 · 40.0%
Ga
1.00 · 10.0%
Ni
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.4391
eV/atom
Corrected total energy
-51.2442
eV
Raw total energy
-51.2442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

GaNi BeNi

Computed at

2023-10-10 17:36:06

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: agm006116505).

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 agm006116505
data_agm006116505
_cell_length_a     2.62697
_cell_length_b     2.62697
_cell_length_c     13.91843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.05100
_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
  Be1 Be 0.00000 0.00000 0.22057 1.00000
  Be2 Be 0.00000 0.00000 0.40709 1.00000
  Be3 Be 0.00000 0.00000 0.59291 1.00000
  Be4 Be 0.00000 0.00000 0.77943 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.12574 1.00000
  Ni2 Ni 0.50000 0.50000 0.31418 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.50000 0.68582 1.00000
  Ni5 Ni 0.50000 0.50000 0.87426 1.00000
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