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LaBeZnPd6

Alexandria ALEX

Alex-ID: agm005073781 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaBeZnPd6
Alex-ID
agm005073781
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
312.39
ų
Cell a
5.9765
Å
Cell b
9.1608
Å
Cell c
7.9035
Å
α angle
125.42
°
β angle
112.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBeZnPd6
La
2.00 · 11.1%
Be
2.00 · 11.1%
Zn
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3059
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-88.2964
eV
Raw total energy
-88.2964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.8730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_132_spg74

Decomposition

Zn3Pd5 Be3Pd5 LaPd3 La2BePd6

Computed at

2022-08-06 09:15:56.011549

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: agm005073781).

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 agm005073781
data_agm005073781
_cell_length_a     5.97649
_cell_length_b     9.16080
_cell_length_c     7.90350
_cell_angle_alpha  125.41820
_cell_angle_beta   112.21551
_cell_angle_gamma  90.00000
_cell_volume       312.38724
_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
  La1 La 0.81578 0.56578 0.63156 1.00000
  La2 La 0.18422 0.43422 0.36844 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.45333 0.70333 0.90667 1.00000
  Pd2 Pd 0.94184 0.19184 0.88368 1.00000
  Pd3 Pd 0.88851 0.11784 0.25677 1.00000
  Pd4 Pd 0.36826 0.63893 0.25677 1.00000
  Pd5 Pd 0.36826 0.11784 0.25677 1.00000
  Pd6 Pd 0.88851 0.63893 0.25677 1.00000
  Pd7 Pd 0.54667 0.29667 0.09333 1.00000
  Pd8 Pd 0.05816 0.80816 0.11632 1.00000
  Pd9 Pd 0.11149 0.88216 0.74323 1.00000
  Pd10 Pd 0.63174 0.36107 0.74323 1.00000
  Pd11 Pd 0.63174 0.88216 0.74323 1.00000
  Pd12 Pd 0.11149 0.36107 0.74323 1.00000
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