Navigation

HEAS Data Platform · Materials Science Database

ZrBe2Ni

Alexandria ALEX

Alex-ID: agm005778703 · Space group: R-3m (#166)

Basic Information

Formula
ZrBe2Ni
Alex-ID
agm005778703
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.32
ų
Cell a
4.7975
Å
Cell b
4.7975
Å
Cell c
7.8932
Å
α angle
72.31
°
β angle
72.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe2Ni
Zr
3.00 · 25.0%
Be
6.00 · 50.0%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-69.0992
eV
Raw total energy
-69.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.7638
Total magnetisation
0.9727
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

ZrBe3Ni2 Zr2Ni ZrBe5

Computed at

2023-07-14 15:18:56.021174

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: agm005778703).

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 agm005778703
data_agm005778703
_cell_length_a     4.79750
_cell_length_b     4.79750
_cell_length_c     7.89317
_cell_angle_alpha  72.30789
_cell_angle_beta   72.30789
_cell_angle_gamma  60.00000
_cell_volume       147.32498
_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
  Zr1 Zr 0.85640 0.85640 0.43080 1.00000
  Zr2 Zr 0.14360 0.14360 0.56920 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.42706 0.42706 0.24106 1.00000
  Be2 Be 0.90481 0.42706 0.24106 1.00000
  Be3 Be 0.42706 0.90481 0.24106 1.00000
  Be4 Be 0.57294 0.57294 0.75894 1.00000
  Be5 Be 0.57294 0.09519 0.75894 1.00000
  Be6 Be 0.09519 0.57294 0.75894 1.00000
  Ni1 Ni 0.66947 0.66947 0.99159 1.00000
  Ni2 Ni 0.33053 0.33053 0.00841 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
Get direct link