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La(Mg5Pd)2

Alexandria ALEX

Alex-ID: agm017666373 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La(Mg5Pd)2
Alex-ID
agm017666373
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
562.08
ų
Cell a
7.6098
Å
Cell b
9.7992
Å
Cell c
7.6046
Å
α angle
90.00
°
β angle
97.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Mg5Pd)2
La
2.00 · 7.7%
Mg
20.00 · 76.9%
Pd
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-70.6357
eV
Raw total energy
-70.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
15.2870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_112_spg4

Decomposition

LaMg2Pd La2Mg17 Mg3Pd

Computed at

2025-02-27 11:26:59

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: agm017666373).

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 agm017666373
data_agm017666373
_cell_length_a     7.60980
_cell_length_b     9.79916
_cell_length_c     7.60460
_cell_angle_alpha  90.00000
_cell_angle_beta   97.60747
_cell_angle_gamma  90.00000
_cell_volume       562.08100
_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 0.11474 0.25000 0.88515 1.00000
  La2 La 0.88526 0.75000 0.11485 1.00000
  Mg1 Mg 0.11964 0.25000 0.40967 1.00000
  Mg2 Mg 0.88036 0.75000 0.59033 1.00000
  Mg3 Mg 0.59036 0.25000 0.88032 1.00000
  Mg4 Mg 0.40964 0.75000 0.11968 1.00000
  Mg5 Mg 0.76924 0.25000 0.53241 1.00000
  Mg6 Mg 0.23076 0.75000 0.46759 1.00000
  Mg7 Mg 0.46736 0.25000 0.23082 1.00000
  Mg8 Mg 0.53264 0.75000 0.76918 1.00000
  Mg9 Mg 0.16611 0.59262 0.83392 1.00000
  Mg10 Mg 0.83389 0.09262 0.16608 1.00000
  Mg11 Mg 0.16611 0.90738 0.83392 1.00000
  Mg12 Mg 0.83389 0.40738 0.16608 1.00000
  Mg13 Mg 0.37946 0.06353 0.62055 1.00000
  Mg14 Mg 0.62054 0.56353 0.37945 1.00000
  Mg15 Mg 0.37946 0.43647 0.62055 1.00000
  Mg16 Mg 0.62054 0.93647 0.37945 1.00000
  Mg17 Mg 0.77924 0.99999 0.77921 1.00000
  Mg18 Mg 0.22076 0.49999 0.22079 1.00000
  Mg19 Mg 0.22076 0.00001 0.22079 1.00000
  Mg20 Mg 0.77924 0.50001 0.77921 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
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