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Ca2AcIn3

Alexandria ALEX

Alex-ID: agm044040775 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2AcIn3
Alex-ID
agm044040775
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
373.39
ų
Cell a
5.6022
Å
Cell b
5.6022
Å
Cell c
13.7375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcIn3
Ca
4.00 · 33.3%
Ac
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4339
eV/atom
Corrected total energy
-38.0496
eV
Raw total energy
-38.0496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

AcIn CaIn

Computed at

2025-02-04 08:51:53

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: agm044040775).

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 agm044040775
data_agm044040775
_cell_length_a     5.60221
_cell_length_b     5.60221
_cell_length_c     13.73752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       373.38532
_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 0.33333 0.66667 0.65996 1.00000
  Ca3 Ca 0.66667 0.33333 0.34004 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.33333 0.66667 0.16527 1.00000
  Ac2 Ac 0.66667 0.33333 0.83473 1.00000
  In1 In 0.33333 0.66667 0.91253 1.00000
  In2 In 0.66667 0.33333 0.58086 1.00000
  In3 In 0.00000 0.00000 0.25635 1.00000
  In4 In 0.00000 0.00000 0.74365 1.00000
  In5 In 0.33333 0.66667 0.41914 1.00000
  In6 In 0.66667 0.33333 0.08747 1.00000
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