Navigation

HEAS Data Platform · Materials Science Database

CaAg2Ge

Alexandria ALEX

Alex-ID: agm002811684 · Space group: I-42d (#122)

Basic Information

Formula
CaAg2Ge
Alex-ID
agm002811684
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
204.87
ų
Cell a
4.8018
Å
Cell b
4.8018
Å
Cell c
9.5118
Å
α angle
75.38
°
β angle
75.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAg2Ge
Ge
2.00 · 25.0%
Ca
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3507
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-24.7580
eV
Raw total energy
-24.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CaAgGe Ag

Computed at

2016-01-11 14:53:06

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: agm002811684).

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 agm002811684
data_agm002811684
_cell_length_a     4.80184
_cell_length_b     4.80184
_cell_length_c     9.51183
_cell_angle_alpha  75.37959
_cell_angle_beta   75.37959
_cell_angle_gamma  90.00000
_cell_volume       204.87100
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.73934 0.12500 0.25000 1.00000
  Ag2 Ag 0.01066 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.26066 0.75000 1.00000
  Ag4 Ag 0.87500 0.98934 0.75000 1.00000
Get direct link