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CaPmGe2Pd5

Alexandria ALEX

Alex-ID: agm005168585 · Space group: P4/mmm (#123)

Basic Information

Formula
CaPmGe2Pd5
Alex-ID
agm005168585
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.36
ų
Cell a
4.2837
Å
Cell b
4.2837
Å
Cell c
9.1751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPmGe2Pd5
Ca
1.00 · 11.1%
Pm
1.00 · 11.1%
Ge
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.7678
eV/atom
Corrected total energy
-48.8620
eV
Raw total energy
-48.8620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

CaGePd2 Pm2(GePd3)3 PmGePd2 PmPd3

Computed at

2023-01-21 06:02:25.706104

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: agm005168585).

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 agm005168585
data_agm005168585
_cell_length_a     4.28368
_cell_length_b     4.28368
_cell_length_c     9.17506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.36131
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13665 1.00000
  Ge2 Ge 0.50000 0.50000 0.86335 1.00000
  Pd1 Pd 0.00000 0.50000 0.27346 1.00000
  Pd2 Pd 0.50000 0.00000 0.27346 1.00000
  Pd3 Pd 0.00000 0.50000 0.72654 1.00000
  Pd4 Pd 0.50000 0.00000 0.72654 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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