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La8MgPd4

Alexandria ALEX

Alex-ID: agm097674497 · Space group: Cm (#8)

Basic Information

Formula
La8MgPd4
Alex-ID
agm097674497
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
382.32
ų
Cell a
4.0145
Å
Cell b
9.1972
Å
Cell c
11.1826
Å
α angle
72.99
°
β angle
79.66
°
γ angle
77.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8MgPd4
La
8.00 · 61.5%
Mg
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-68.2411
eV
Raw total energy
-68.2411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
13.4040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

LaMgPd La7Pd3

Computed at

2025-06-16 20:09:11

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: agm097674497).

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 agm097674497
data_agm097674497
_cell_length_a     4.01446
_cell_length_b     9.19719
_cell_length_c     11.18265
_cell_angle_alpha  72.98668
_cell_angle_beta   79.66383
_cell_angle_gamma  77.38556
_cell_volume       382.31943
_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 0.05825 0.12276 0.22278 1.00000
  La2 La 0.42488 0.47497 0.13716 1.00000
  La3 La 0.01561 0.86310 0.56722 1.00000
  La4 La 0.30224 0.12139 0.73519 1.00000
  La5 La 0.70899 0.75797 0.28647 1.00000
  La6 La 0.83213 0.34310 0.45390 1.00000
  La7 La 0.61297 0.48692 0.74694 1.00000
  La8 La 0.88466 0.77717 0.91394 1.00000
  Mg1 Mg 0.67304 0.13582 0.97999 1.00000
  Pd1 Pd 0.25578 0.88191 0.06855 1.00000
  Pd2 Pd 0.06269 0.38129 0.95430 1.00000
  Pd3 Pd 0.19757 0.56245 0.50526 1.00000
  Pd4 Pd 0.47119 0.09114 0.42830 1.00000
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