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Ca2Al3InAg4

Alexandria ALEX

Alex-ID: agm004530682 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Al3InAg4
Alex-ID
agm004530682
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
218.64
ų
Cell a
4.3110
Å
Cell b
4.3110
Å
Cell c
11.7646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al3InAg4
Ca
2.00 · 20.0%
Al
3.00 · 30.0%
In
1.00 · 10.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-31.7076
eV
Raw total energy
-31.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
5.7547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CaIn2Ag Ca2(AlAg3)3 CaInAg CaAl3Ag2

Computed at

2022-06-21 00:55:45.596092

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: agm004530682).

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 agm004530682
data_agm004530682
_cell_length_a     4.31100
_cell_length_b     4.31100
_cell_length_c     11.76464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.64297
_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 0.50000 0.00000 0.24380 1.00000
  Ca2 Ca 0.00000 0.50000 0.75620 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.86950 1.00000
  Al3 Al 0.00000 0.50000 0.13050 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.65223 1.00000
  Ag4 Ag 0.00000 0.50000 0.34777 1.00000
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