Navigation

HEAS Data Platform · Materials Science Database

Be3Ni4

Alexandria ALEX

Alex-ID: agm005485252 · Space group: I4/mmm (#139)

Basic Information

Formula
Be3Ni4
Alex-ID
agm005485252
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
65.08
ų
Cell a
9.9069
Å
Cell b
9.9069
Å
Cell c
9.9069
Å
α angle
165.01
°
β angle
165.01
°
γ angle
21.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Ni4
Be
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-36.2454
eV
Raw total energy
-36.2454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
4.6006
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Be3Ni5 BeNi

Computed at

2023-03-19 09:06:58.416872

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: agm005485252).

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 agm005485252
data_agm005485252
_cell_length_a     9.90685
_cell_length_b     9.90685
_cell_length_c     9.90685
_cell_angle_alpha  165.00516
_cell_angle_beta   165.00516
_cell_angle_gamma  21.26732
_cell_volume       65.07916
_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 0.00000 1.00000
  Be2 Be 0.71830 0.71830 0.00000 1.00000
  Be3 Be 0.28170 0.28170 0.00000 1.00000
  Ni1 Ni 0.84436 0.84436 0.00000 1.00000
  Ni2 Ni 0.15564 0.15564 0.00000 1.00000
  Ni3 Ni 0.56785 0.56785 0.00000 1.00000
  Ni4 Ni 0.43215 0.43215 0.00000 1.00000
Get direct link