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Ca3Ac3Ag4

Alexandria ALEX

Alex-ID: agm005686873 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Ac3Ag4
Alex-ID
agm005686873
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
322.35
ų
Cell a
4.3658
Å
Cell b
8.5931
Å
Cell c
8.5931
Å
α angle
90.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ac3Ag4
Ca
3.00 · 30.0%
Ac
3.00 · 30.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-32.2436
eV
Raw total energy
-32.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ca3(AcAg2)2 Ac

Computed at

2023-06-29 08:09:37.787347

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: agm005686873).

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 agm005686873
data_agm005686873
_cell_length_a     4.36579
_cell_length_b     8.59306
_cell_length_c     8.59306
_cell_angle_alpha  90.74599
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.34502
_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 0.00000 0.49206 0.99792 1.00000
  Ca2 Ca 0.00000 0.00208 0.50794 1.00000
  Ca3 Ca 0.50000 0.16797 0.83203 1.00000
  Ac1 Ac 0.50000 0.83674 0.16326 1.00000
  Ac2 Ac 0.50000 0.33297 0.33728 1.00000
  Ac3 Ac 0.50000 0.66272 0.66703 1.00000
  Ag1 Ag 0.00000 0.62892 0.37108 1.00000
  Ag2 Ag 0.00000 0.36643 0.63357 1.00000
  Ag3 Ag 0.00000 0.88008 0.86998 1.00000
  Ag4 Ag 0.00000 0.13002 0.11992 1.00000
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