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Ca2Ag3Ge

Alexandria ALEX

Alex-ID: agm005809306 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2Ag3Ge
Alex-ID
agm005809306
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
278.75
ų
Cell a
5.9298
Å
Cell b
5.9298
Å
Cell c
8.9442
Å
α angle
104.65
°
β angle
104.65
°
γ angle
103.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ag3Ge
Ca
4.00 · 33.3%
Ag
6.00 · 50.0%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.3293
eV/atom
Corrected total energy
-38.3024
eV
Raw total energy
-38.3024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
4.4551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

CaAg2 CaAgGe

Computed at

2023-08-07 06:24:06.920461

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: agm005809306).

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 agm005809306
data_agm005809306
_cell_length_a     5.92983
_cell_length_b     5.92983
_cell_length_c     8.94418
_cell_angle_alpha  104.65305
_cell_angle_beta   104.65305
_cell_angle_gamma  103.70285
_cell_volume       278.75459
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75620 0.75620 0.00000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.24380 0.24380 1.00000 1.00000
  Ag1 Ag 0.34195 0.82788 0.16983 1.00000
  Ag2 Ag 0.17212 0.65805 0.83017 1.00000
  Ag3 Ag 0.65805 0.17212 0.83017 1.00000
  Ag4 Ag 0.82788 0.34195 0.16983 1.00000
  Ag5 Ag 0.17110 0.17110 0.34220 1.00000
  Ag6 Ag 0.82890 0.82890 0.65780 1.00000
  Ge1 Ge 0.66566 0.66566 0.33132 1.00000
  Ge2 Ge 0.33434 0.33434 0.66868 1.00000
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