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AcCeSi4

Alexandria ALEX

Alex-ID: agm005777626 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
AcCeSi4
Alex-ID
agm005777626
Elements
3
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
541.73
ų
Cell a
4.3888
Å
Cell b
7.6763
Å
Cell c
16.0800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeSi4
Ac
4.00 · 16.7%
Ce
4.00 · 16.7%
Si
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.4804
eV/atom
Corrected total energy
-138.4675
eV
Raw total energy
-138.4675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_302_spg55

Decomposition

AcSi2 CeSi2

Computed at

2023-07-31 08:49:55.093019

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: agm005777626).

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 agm005777626
data_agm005777626
_cell_length_a     4.38880
_cell_length_b     7.67625
_cell_length_c     16.07996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.72672
_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 0.62876 0.34021 1.00000
  Ac2 Ac 0.00000 0.37124 0.65979 1.00000
  Ac3 Ac 0.00000 0.12876 0.15979 1.00000
  Ac4 Ac 0.00000 0.87124 0.84021 1.00000
  Ce1 Ce 0.00000 0.63175 0.08667 1.00000
  Ce2 Ce 0.00000 0.36825 0.91333 1.00000
  Ce3 Ce 0.00000 0.13175 0.41333 1.00000
  Ce4 Ce 0.00000 0.86825 0.58667 1.00000
  Si1 Si 0.50000 0.78467 0.19551 1.00000
  Si2 Si 0.50000 0.21533 0.80449 1.00000
  Si3 Si 0.50000 0.28467 0.30449 1.00000
  Si4 Si 0.50000 0.71533 0.69551 1.00000
  Si5 Si 0.50000 0.88716 0.05239 1.00000
  Si6 Si 0.50000 0.11284 0.94761 1.00000
  Si7 Si 0.50000 0.38716 0.44761 1.00000
  Si8 Si 0.50000 0.61284 0.55239 1.00000
  Si9 Si 0.50000 0.86558 0.45621 1.00000
  Si10 Si 0.50000 0.13442 0.54379 1.00000
  Si11 Si 0.50000 0.36558 0.04379 1.00000
  Si12 Si 0.50000 0.63442 0.95621 1.00000
  Si13 Si 0.50000 0.97231 0.31003 1.00000
  Si14 Si 0.50000 0.02769 0.68997 1.00000
  Si15 Si 0.50000 0.47231 0.18997 1.00000
  Si16 Si 0.50000 0.52769 0.81003 1.00000
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