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La2PmPd

Alexandria ALEX

Alex-ID: agm005692058 · Space group: Pnma (#62)

Basic Information

Formula
La2PmPd
Alex-ID
agm005692058
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
502.68
ų
Cell a
6.6358
Å
Cell b
7.3264
Å
Cell c
10.3398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmPd
La
8.00 · 50.0%
Pm
4.00 · 25.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.4134
eV/atom
Corrected total energy
-85.8082
eV
Raw total energy
-85.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
20.2620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Pm3Pd La7Pd3 Pm

Computed at

2023-07-13 07:24:38.780057

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: agm005692058).

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 agm005692058
data_agm005692058
_cell_length_a     6.63578
_cell_length_b     7.32637
_cell_length_c     10.33985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.68384
_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 0.16653 0.67885 0.06037 1.00000
  La2 La 0.33347 0.17885 0.43963 1.00000
  La3 La 0.83347 0.32115 0.56037 1.00000
  La4 La 0.66653 0.82115 0.93963 1.00000
  La5 La 0.83347 0.32115 0.93963 1.00000
  La6 La 0.66653 0.82115 0.56037 1.00000
  La7 La 0.16653 0.67885 0.43963 1.00000
  La8 La 0.33347 0.17885 0.06037 1.00000
  Pm1 Pm 0.65048 0.52613 0.25000 1.00000
  Pm2 Pm 0.84952 0.02613 0.25000 1.00000
  Pm3 Pm 0.34952 0.47387 0.75000 1.00000
  Pm4 Pm 0.15048 0.97387 0.75000 1.00000
  Pd1 Pd 0.07822 0.38050 0.25000 1.00000
  Pd2 Pd 0.42178 0.88050 0.25000 1.00000
  Pd3 Pd 0.92178 0.61950 0.75000 1.00000
  Pd4 Pd 0.57822 0.11950 0.75000 1.00000
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