Navigation

HEAS Data Platform · Materials Science Database

LaCePd2

Alexandria ALEX

Alex-ID: agm005805077 · Space group: Cmcm (#63)

Basic Information

Formula
LaCePd2
Alex-ID
agm005805077
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.47
ų
Cell a
4.6964
Å
Cell b
6.5608
Å
Cell c
7.2436
Å
α angle
123.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCePd2
La
2.00 · 25.0%
Ce
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.6924
eV/atom
Corrected total energy
-48.0331
eV
Raw total energy
-48.0331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.1272
Total magnetisation
1.4781
μB

Additional Information

Prototype ID

ABC2_2883_spg63

Decomposition

CePd LaPd

Computed at

2023-07-13 07:45:27.345621

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: agm005805077).

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 agm005805077
data_agm005805077
_cell_length_a     4.69644
_cell_length_b     6.56084
_cell_length_c     7.24355
_cell_angle_alpha  123.33472
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.47195
_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 0.25000 0.23182 0.11675 1.00000
  La2 La 0.75000 0.76818 0.88325 1.00000
  Ce1 Ce 0.75000 0.81381 0.40614 1.00000
  Ce2 Ce 0.25000 0.18619 0.59386 1.00000
  Pd1 Pd 0.25000 0.68177 0.09942 1.00000
  Pd2 Pd 0.75000 0.31823 0.90058 1.00000
  Pd3 Pd 0.75000 0.31883 0.41880 1.00000
  Pd4 Pd 0.25000 0.68117 0.58120 1.00000
Get direct link