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Ca3(GaAg)4

Alexandria ALEX

Alex-ID: agm005695544 · Space group: Immm (#71)

Basic Information

Formula
Ca3(GaAg)4
Alex-ID
agm005695544
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
239.83
ų
Cell a
3.7289
Å
Cell b
4.6230
Å
Cell c
14.2468
Å
α angle
80.17
°
β angle
82.45
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(GaAg)4
Ca
3.00 · 27.3%
Ga
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.3478
eV/atom
Corrected total energy
-33.3539
eV
Raw total energy
-33.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
5.5224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

CaGaAg Ca4Ga7Ag5 Ca2Ag7

Computed at

2023-07-01 23:39:42.092661

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: agm005695544).

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 agm005695544
data_agm005695544
_cell_length_a     3.72889
_cell_length_b     4.62296
_cell_length_c     14.24676
_cell_angle_alpha  80.16655
_cell_angle_beta   82.45431
_cell_angle_gamma  89.93478
_cell_volume       239.83251
_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 0.14299 0.64378 0.71470 1.00000
  Ca2 Ca 0.85704 0.35625 0.28530 1.00000
  Ca3 Ca 0.00002 0.00002 0.99999 1.00000
  Ga1 Ga 0.54617 0.54702 0.90694 1.00000
  Ga2 Ga 0.45387 0.45303 0.09302 1.00000
  Ga3 Ga 0.31066 0.81009 0.37771 1.00000
  Ga4 Ga 0.68936 0.18992 0.62232 1.00000
  Ag1 Ag 0.59432 0.09590 0.81225 1.00000
  Ag2 Ag 0.26016 0.25817 0.48036 1.00000
  Ag3 Ag 0.73985 0.74184 0.51967 1.00000
  Ag4 Ag 0.40571 0.90414 0.18774 1.00000
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