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Ac3Cd7In2

Alexandria ALEX

Alex-ID: agm026863373 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Cd7In2
Alex-ID
agm026863373
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
335.21
ų
Cell a
10.3892
Å
Cell b
10.3892
Å
Cell c
10.3892
Å
α angle
35.34
°
β angle
35.34
°
γ angle
35.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cd7In2
Ac
3.00 · 25.0%
Cd
7.00 · 58.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.2559
eV/atom
Corrected total energy
-27.4004
eV
Raw total energy
-27.4004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Ac3Cd11 AcCd2In AcCdIn

Computed at

2025-05-15 18:55:57

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: agm026863373).

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 agm026863373
data_agm026863373
_cell_length_a     10.38921
_cell_length_b     10.38921
_cell_length_c     10.38921
_cell_angle_alpha  35.34108
_cell_angle_beta   35.34108
_cell_angle_gamma  35.34108
_cell_volume       335.20872
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.14098 0.14098 0.14098 1.00000
  Ac3 Ac 0.85902 0.85902 0.85902 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.07606 0.58781 0.58781 1.00000
  Cd3 Cd 0.58781 0.58781 0.07606 1.00000
  Cd4 Cd 0.58781 0.07606 0.58781 1.00000
  Cd5 Cd 0.92394 0.41219 0.41219 1.00000
  Cd6 Cd 0.41219 0.92394 0.41219 1.00000
  Cd7 Cd 0.41219 0.41219 0.92394 1.00000
  In1 In 0.33535 0.33535 0.33535 1.00000
  In2 In 0.66465 0.66465 0.66465 1.00000
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