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Ca3La3Pd2

Alexandria ALEX

Alex-ID: agm009393589 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca3La3Pd2
Alex-ID
agm009393589
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.77
ų
Cell a
10.0546
Å
Cell b
10.0546
Å
Cell c
10.0546
Å
α angle
149.78
°
β angle
150.18
°
γ angle
42.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3La3Pd2
Ca
3.00 · 37.5%
La
3.00 · 37.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.3126
eV/atom
Corrected total energy
-33.6749
eV
Raw total energy
-33.6749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4312
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

Ca3Pd La7Pd3 La

Computed at

2024-06-28 23:41:03.160780

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: agm009393589).

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 agm009393589
data_agm009393589
_cell_length_a     10.05456
_cell_length_b     10.05456
_cell_length_c     10.05456
_cell_angle_alpha  149.77895
_cell_angle_beta   150.17865
_cell_angle_gamma  42.97341
_cell_volume       253.76932
_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
  Ca1 Ca 0.84386 0.84386 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.15614 0.15614 0.00000 1.00000
  La1 La 0.34001 0.34001 0.00000 1.00000
  La2 La 0.65999 0.65999 0.00000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.25250 0.75250 0.50000 1.00000
  Pd2 Pd 0.74750 0.24750 0.50000 1.00000
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