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AcLa3C8

Alexandria ALEX

Alex-ID: agm005962844 · Space group: I-42m (#121)

Basic Information

Formula
AcLa3C8
Alex-ID
agm005962844
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
224.89
ų
Cell a
6.6549
Å
Cell b
6.6488
Å
Cell c
6.6554
Å
α angle
67.57
°
β angle
76.25
°
γ angle
112.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa3C8
Ac
1.00 · 8.3%
La
3.00 · 25.0%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2681
eV/atom
Formation energy
0.1230
eV/atom
Corrected total energy
-91.2056
eV
Raw total energy
-91.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
3.8062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_135_spg121

Decomposition

LaC2 AcC2

Computed at

2023-09-14 15:42:23

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: agm005962844).

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 agm005962844
data_agm005962844
_cell_length_a     6.65487
_cell_length_b     6.64879
_cell_length_c     6.65540
_cell_angle_alpha  67.57275
_cell_angle_beta   76.24579
_cell_angle_gamma  112.42420
_cell_volume       224.88868
_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 0.00020 0.00000 0.99967 1.00000
  La1 La 0.75099 0.50001 0.74905 1.00000
  La2 La 0.25098 0.49999 0.24906 1.00000
  La3 La 0.49999 0.00000 0.50006 1.00000
  C1 C 0.07517 0.00000 0.58260 1.00000
  C2 C 0.58235 0.65793 0.41770 1.00000
  C3 C 0.92442 0.34207 0.07563 1.00000
  C4 C 0.41730 0.00000 0.92495 1.00000
  C5 C 0.87978 0.00000 0.58637 1.00000
  C6 C 0.58551 0.46570 0.41453 1.00000
  C7 C 0.11981 0.53430 0.88023 1.00000
  C8 C 0.41368 0.00000 0.12029 1.00000
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