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CaPm3Pd

Alexandria ALEX

Alex-ID: agm003720140 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaPm3Pd
Alex-ID
agm003720140
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.75
ų
Cell a
7.1057
Å
Cell b
10.1604
Å
Cell c
10.1604
Å
α angle
62.44
°
β angle
79.63
°
γ angle
79.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm3Pd
Ca
4.00 · 20.0%
Pm
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-90.4189
eV
Raw total energy
-90.4189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
16.2525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2617_spg15

Decomposition

Pm3Pd Ca5Pd2 Pm

Computed at

2022-04-15 13:04:13.164333

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: agm003720140).

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 agm003720140
data_agm003720140
_cell_length_a     7.10571
_cell_length_b     10.16039
_cell_length_c     10.16039
_cell_angle_alpha  62.44364
_cell_angle_beta   79.62652
_cell_angle_gamma  79.62652
_cell_volume       635.75110
_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 0.25000 0.94254 0.05746 1.00000
  Ca2 Ca 0.75000 0.05746 0.94254 1.00000
  Ca3 Ca 0.25000 0.36819 0.63181 1.00000
  Ca4 Ca 0.75000 0.63181 0.36819 1.00000
  Pm1 Pm 0.58905 0.65466 0.99434 1.00000
  Pm2 Pm 0.91095 0.00566 0.34534 1.00000
  Pm3 Pm 0.41095 0.34534 0.00566 1.00000
  Pm4 Pm 0.08905 0.99434 0.65466 1.00000
  Pm5 Pm 0.92275 0.33859 0.99999 1.00000
  Pm6 Pm 0.57725 0.00001 0.66141 1.00000
  Pm7 Pm 0.07725 0.66141 0.00001 1.00000
  Pm8 Pm 0.42275 0.99999 0.33859 1.00000
  Pm9 Pm 0.40770 0.67401 0.67709 1.00000
  Pm10 Pm 0.09230 0.32291 0.32599 1.00000
  Pm11 Pm 0.59230 0.32599 0.32291 1.00000
  Pm12 Pm 0.90770 0.67709 0.67401 1.00000
  Pd1 Pd 0.70912 0.41571 0.74325 1.00000
  Pd2 Pd 0.79088 0.25675 0.58429 1.00000
  Pd3 Pd 0.29088 0.58429 0.25675 1.00000
  Pd4 Pd 0.20912 0.74325 0.41571 1.00000
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