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Ca2AcCeAg4

Alexandria ALEX

Alex-ID: agm033200025 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca2AcCeAg4
Alex-ID
agm033200025
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
217.41
ų
Cell a
5.3551
Å
Cell b
5.3551
Å
Cell c
7.5813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcCeAg4
Ca
2.00 · 25.0%
Ac
1.00 · 12.5%
Ce
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.2386
eV/atom
Corrected total energy
-27.3601
eV
Raw total energy
-27.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6456
Total magnetisation
1.0597
μB

Additional Information

Prototype ID

ABC2D4_223_spg123

Decomposition

AcAg2 CaAg Ce

Computed at

2025-06-30 16:17:56

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: agm033200025).

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 agm033200025
data_agm033200025
_cell_length_a     5.35509
_cell_length_b     5.35509
_cell_length_c     7.58125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.40785
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.73468 1.00000
  Ag2 Ag 0.00000 0.50000 0.26532 1.00000
  Ag3 Ag 0.50000 0.00000 0.26532 1.00000
  Ag4 Ag 0.50000 0.00000 0.73468 1.00000
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