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CrGePd

Alexandria ALEX

Alex-ID: agm002145390 · Space group: Pnma (#62)

Basic Information

Formula
CrGePd
Alex-ID
agm002145390
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
183.62
ų
Cell a
3.9499
Å
Cell b
6.0312
Å
Cell c
7.7078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGePd
Cr
4.00 · 33.3%
Ge
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.1720
eV/atom
Corrected total energy
-79.7988
eV
Raw total energy
-79.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.4031
Total magnetisation
12.9384
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

GePd Cr3Ge GePd2

Computed at

2018-06-11 22:14:22

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: agm002145390).

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 agm002145390
data_agm002145390
_cell_length_a     3.94993
_cell_length_b     6.03123
_cell_length_c     7.70776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.62141
_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
  Cr1 Cr 0.75000 0.46135 0.31131 1.00000
  Cr2 Cr 0.25000 0.53865 0.68869 1.00000
  Cr3 Cr 0.75000 0.96135 0.18869 1.00000
  Cr4 Cr 0.25000 0.03865 0.81131 1.00000
  Ge1 Ge 0.75000 0.76128 0.87956 1.00000
  Ge2 Ge 0.25000 0.73872 0.37956 1.00000
  Ge3 Ge 0.25000 0.23872 0.12044 1.00000
  Ge4 Ge 0.75000 0.26128 0.62044 1.00000
  Pd1 Pd 0.25000 0.15866 0.43608 1.00000
  Pd2 Pd 0.25000 0.65866 0.06392 1.00000
  Pd3 Pd 0.75000 0.34134 0.93608 1.00000
  Pd4 Pd 0.75000 0.84134 0.56392 1.00000
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