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Ca4GePd3

Alexandria ALEX

Alex-ID: agm006102733 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ca4GePd3
Alex-ID
agm006102733
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
196.50
ų
Cell a
4.1029
Å
Cell b
4.4184
Å
Cell c
10.8394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4GePd3
Ca
4.00 · 50.0%
Ge
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.6631
eV/atom
Corrected total energy
-33.5092
eV
Raw total energy
-33.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
4.3630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ca2GePd2 Ca3(GePd)2 Ca3Pd2

Computed at

2023-09-15 06:01:03.392714

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: agm006102733).

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 agm006102733
data_agm006102733
_cell_length_a     4.10286
_cell_length_b     4.41838
_cell_length_c     10.83938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.49587
_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 0.36362 1.00000
  Ca2 Ca 0.00000 0.50000 0.85164 1.00000
  Ca3 Ca 0.00000 0.00000 0.14534 1.00000
  Ca4 Ca 0.50000 0.00000 0.63544 1.00000
  Ge1 Ge 0.50000 0.50000 0.05905 1.00000
  Pd1 Pd 0.00000 0.50000 0.57881 1.00000
  Pd2 Pd 0.00000 0.00000 0.42191 1.00000
  Pd3 Pd 0.50000 0.00000 0.94419 1.00000
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