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Ca4AcSi4

Alexandria ALEX

Alex-ID: agm003591920 · Space group: P4_2/n (#86)

Basic Information

Formula
Ca4AcSi4
Alex-ID
agm003591920
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
540.29
ų
Cell a
5.9303
Å
Cell b
9.5450
Å
Cell c
9.5450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AcSi4
Ca
8.00 · 44.4%
Ac
2.00 · 11.1%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-73.0759
eV
Raw total energy
-73.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6304
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ca3(AcSi2)2 Ca5Si3 CaSi

Computed at

2022-04-05 23:46:21.328942

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: agm003591920).

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 agm003591920
data_agm003591920
_cell_length_a     5.93030
_cell_length_b     9.54495
_cell_length_c     9.54495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.28697
_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 0.37196 0.34066 0.89509 1.00000
  Ca2 Ca 0.87196 0.60491 0.84066 1.00000
  Ca3 Ca 0.37196 0.65934 0.10491 1.00000
  Ca4 Ca 0.12804 0.15934 0.60491 1.00000
  Ca5 Ca 0.62804 0.89509 0.65934 1.00000
  Ca6 Ca 0.12804 0.84066 0.39509 1.00000
  Ca7 Ca 0.87196 0.39509 0.15934 1.00000
  Ca8 Ca 0.62804 0.10491 0.34066 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.63599 0.78236 0.34967 1.00000
  Si2 Si 0.63599 0.21764 0.65033 1.00000
  Si3 Si 0.13599 0.84967 0.71764 1.00000
  Si4 Si 0.86401 0.28236 0.84967 1.00000
  Si5 Si 0.86401 0.71764 0.15033 1.00000
  Si6 Si 0.36401 0.34967 0.21764 1.00000
  Si7 Si 0.36401 0.65033 0.78236 1.00000
  Si8 Si 0.13599 0.15033 0.28236 1.00000
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