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CaPm2Pd3

Alexandria ALEX

Alex-ID: agm040771377 · Space group: Cmmm (#65)

Basic Information

Formula
CaPm2Pd3
Alex-ID
agm040771377
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.95
ų
Cell a
8.0312
Å
Cell b
8.0312
Å
Cell c
3.5867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2Pd3
Ca
1.00 · 16.7%
Pm
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.7583
eV/atom
Corrected total energy
-31.6316
eV
Raw total energy
-31.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

CaPmPd2 PmPd

Computed at

2025-04-13 15:17:58

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: agm040771377).

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 agm040771377
data_agm040771377
_cell_length_a     8.03121
_cell_length_b     8.03121
_cell_length_c     3.58675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.39577
_cell_volume       137.94832
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.16254 0.83746 0.00000 1.00000
  Pm2 Pm 0.83746 0.16254 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.67733 0.32267 0.50000 1.00000
  Pd3 Pd 0.32267 0.67733 0.50000 1.00000
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