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Ca3AcIn4

Alexandria ALEX

Alex-ID: agm014737675 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3AcIn4
Alex-ID
agm014737675
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.06
ų
Cell a
8.7975
Å
Cell b
8.7975
Å
Cell c
8.7975
Å
α angle
143.18
°
β angle
143.18
°
γ angle
53.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3AcIn4
Ca
3.00 · 37.5%
Ac
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.4436
eV/atom
Corrected total energy
-24.7418
eV
Raw total energy
-24.7418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_671_spg12

Decomposition

AcIn CaIn

Computed at

2024-12-02 23:15:57

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: agm014737675).

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 agm014737675
data_agm014737675
_cell_length_a     8.79751
_cell_length_b     8.79751
_cell_length_c     8.79751
_cell_angle_alpha  143.17891
_cell_angle_beta   143.17891
_cell_angle_gamma  53.05690
_cell_volume       243.05963
_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 0.75439 0.75439 0.00000 1.00000
  Ca3 Ca 0.24561 0.24561 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  In1 In 0.86680 0.36680 0.50000 1.00000
  In2 In 0.13320 0.63320 0.50000 1.00000
  In3 In 0.63320 0.13320 0.50000 1.00000
  In4 In 0.36680 0.86680 0.50000 1.00000
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