Navigation

HEAS Data Platform · Materials Science Database

BeZnInNiPd

Alexandria ALEX

Alex-ID: agm002038579 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
BeZnInNiPd
Alex-ID
agm002038579
Elements
5
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
140.56
ų
Cell a
2.9759
Å
Cell b
3.6459
Å
Cell c
12.9546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZnInNiPd
Ni
2.00 · 20.0%
Zn
2.00 · 20.0%
Be
2.00 · 20.0%
Pd
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2266
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-39.5427
eV
Raw total energy
-39.5427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_29_spg38

Decomposition

Zn2Pd In7Pd3 In3Pd2 BeNi

Computed at

2021-09-29 08:20:00

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: agm002038579).

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 agm002038579
data_agm002038579
_cell_length_a     2.97588
_cell_length_b     3.64592
_cell_length_c     12.95463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.55529
_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
  Ni1 Ni 0.50000 0.00000 0.71968 1.00000
  Ni2 Ni 0.50000 0.50000 0.21968 1.00000
  Zn1 Zn 0.00000 0.00000 0.55959 1.00000
  Zn2 Zn 0.00000 0.50000 0.05959 1.00000
  Be1 Be 0.50000 0.00000 0.12671 1.00000
  Be2 Be 0.50000 0.50000 0.62671 1.00000
  Pd1 Pd 0.50000 0.00000 0.94896 1.00000
  Pd2 Pd 0.50000 0.50000 0.44896 1.00000
  In1 In 0.00000 0.00000 0.32063 1.00000
  In2 In 0.00000 0.50000 0.82063 1.00000
Get direct link