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Ca2Ac7Ag3

Alexandria ALEX

Alex-ID: agm101772498 · Space group: P1 (#1)

Basic Information

Formula
Ca2Ac7Ag3
Alex-ID
agm101772498
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
454.90
ų
Cell a
6.7903
Å
Cell b
6.9828
Å
Cell c
10.9858
Å
α angle
76.15
°
β angle
76.61
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac7Ag3
Ca
2.00 · 16.7%
Ac
7.00 · 58.3%
Ag
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0502
eV/atom
Corrected total energy
-41.9193
eV
Raw total energy
-41.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
14.4461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_881_spg2

Decomposition

Ca3(AcAg2)2 AcAg Ac

Computed at

2025-05-15 16:51:36

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: agm101772498).

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 agm101772498
data_agm101772498
_cell_length_a     6.79028
_cell_length_b     6.98275
_cell_length_c     10.98584
_cell_angle_alpha  76.15348
_cell_angle_beta   76.60670
_cell_angle_gamma  65.46575
_cell_volume       454.90490
_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 0.39298 0.24415 0.95298 1.00000
  Ca2 Ca 0.80501 0.69362 0.00924 1.00000
  Ac1 Ac 0.41068 0.56007 0.53184 1.00000
  Ac2 Ac 0.28667 0.83341 0.82025 1.00000
  Ac3 Ac 0.78583 0.98329 0.63163 1.00000
  Ac4 Ac 0.89151 0.40577 0.75149 1.00000
  Ac5 Ac 0.59496 0.00963 0.29258 1.00000
  Ac6 Ac 0.26283 0.66646 0.19192 1.00000
  Ac7 Ac 0.98890 0.24357 0.29178 1.00000
  Ag1 Ag 0.89567 0.12556 0.03137 1.00000
  Ag2 Ag 0.24941 0.13294 0.54237 1.00000
  Ag3 Ag 0.93557 0.60153 0.45253 1.00000
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