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Ac2Er2Si2C

Alexandria ALEX

Alex-ID: agm024709424 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Er2Si2C
Alex-ID
agm024709424
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.58
ų
Cell a
4.7536
Å
Cell b
4.7536
Å
Cell c
8.9116
Å
α angle
74.57
°
β angle
105.43
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Er2Si2C
Ac
2.00 · 28.6%
Er
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-41.3392
eV
Raw total energy
-41.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
0.7456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ac2Er2Si2C

Computed at

2025-06-08 22:44:08

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: agm024709424).

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 agm024709424
data_agm024709424
_cell_length_a     4.75364
_cell_length_b     4.75364
_cell_length_c     8.91157
_cell_angle_alpha  74.56597
_cell_angle_beta   105.43403
_cell_angle_gamma  90.02990
_cell_volume       186.57707
_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 0.16781 0.83219 0.83595 1.00000
  Ac2 Ac 0.83219 0.16781 0.16405 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.37589 0.62411 0.25037 1.00000
  Si2 Si 0.62411 0.37589 0.74963 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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