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CaCoAgGe

Alexandria ALEX

Alex-ID: agm005215166 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CaCoAgGe
Alex-ID
agm005215166
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
159.01
ų
Cell a
3.9451
Å
Cell b
3.9451
Å
Cell c
10.2166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoAgGe
Ca
2.00 · 25.0%
Co
2.00 · 25.0%
Ag
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.3199
eV/atom
Corrected total energy
-35.7484
eV
Raw total energy
-35.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
3.8178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Ca3(CoGe)4 Ca2Ag7 Ca(CoGe)2

Computed at

2022-07-10 09:38:20.605100

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: agm005215166).

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 agm005215166
data_agm005215166
_cell_length_a     3.94514
_cell_length_b     3.94514
_cell_length_c     10.21663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.01306
_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 0.75000 0.75000 0.24581 1.00000
  Ca2 Ca 0.25000 0.25000 0.75419 1.00000
  Co1 Co 0.75000 0.25000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.75000 0.75000 0.87618 1.00000
  Ge2 Ge 0.25000 0.25000 0.12382 1.00000
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