Navigation

HEAS Data Platform · Materials Science Database

CrCoGePdS

Alexandria ALEX

Alex-ID: agm002129587 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CrCoGePdS
Alex-ID
agm002129587
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.01
ų
Cell a
6.3194
Å
Cell b
2.8877
Å
Cell c
7.8367
Å
α angle
90.00
°
β angle
101.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCoGePdS
Cr
2.00 · 20.0%
Ge
2.00 · 20.0%
Co
2.00 · 20.0%
S
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
-0.3601
eV/atom
Corrected total energy
-64.9709
eV
Raw total energy
-63.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.1585
Total magnetisation
1.3794
μB

Additional Information

Prototype ID

ABCDE_1606_spg8

Decomposition

Cr3S4 Cr3Ge CoGe GePd2 Co

Computed at

2021-11-16 19:15:54

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: agm002129587).

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 agm002129587
data_agm002129587
_cell_length_a     6.31945
_cell_length_b     2.88772
_cell_length_c     7.83671
_cell_angle_alpha  90.00000
_cell_angle_beta   101.76317
_cell_angle_gamma  90.00000
_cell_volume       140.00721
_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 0.09803 0.00000 0.10933 1.00000
  Cr2 Cr 0.09803 0.50000 0.60933 1.00000
  Ge1 Ge 0.68900 0.00000 0.05228 1.00000
  Ge2 Ge 0.68900 0.50000 0.55228 1.00000
  Co1 Co 0.84599 0.00000 0.36558 1.00000
  Co2 Co 0.84599 0.50000 0.86558 1.00000
  S1 S 0.11451 0.00000 0.82608 1.00000
  S2 S 0.11451 0.50000 0.32608 1.00000
  Pd1 Pd 0.46730 0.00000 0.71997 1.00000
  Pd2 Pd 0.46730 0.50000 0.21997 1.00000
Get direct link