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AcLaPd

Alexandria ALEX

Alex-ID: agm005652140 · Space group: P2_1/c (#14)

Basic Information

Formula
AcLaPd
Alex-ID
agm005652140
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
437.51
ų
Cell a
7.3483
Å
Cell b
7.0846
Å
Cell c
8.4159
Å
α angle
93.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaPd
Ac
4.00 · 33.3%
La
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-62.2630
eV
Raw total energy
-62.2630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
14.9001
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Ac7Pd3 La7Pd3 LaPd

Computed at

2023-06-18 06:23:57.356369

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: agm005652140).

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 agm005652140
data_agm005652140
_cell_length_a     7.34827
_cell_length_b     7.08462
_cell_length_c     8.41587
_cell_angle_alpha  93.04492
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.50936
_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
  Ac1 Ac 0.41760 0.24462 0.88340 1.00000
  Ac2 Ac 0.58240 0.75538 0.11660 1.00000
  Ac3 Ac 0.91760 0.25538 0.61660 1.00000
  Ac4 Ac 0.08240 0.74462 0.38340 1.00000
  La1 La 0.92068 0.25458 0.11519 1.00000
  La2 La 0.57932 0.75458 0.61519 1.00000
  La3 La 0.07932 0.74542 0.88481 1.00000
  La4 La 0.42068 0.24542 0.38481 1.00000
  Pd1 Pd 0.26052 0.50383 0.63667 1.00000
  Pd2 Pd 0.73948 0.49617 0.36333 1.00000
  Pd3 Pd 0.23948 0.00383 0.13667 1.00000
  Pd4 Pd 0.76052 0.99617 0.86333 1.00000
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