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Ca2Ac12La7

Alexandria ALEX

Alex-ID: agm005671174 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Ac12La7
Alex-ID
agm005671174
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
890.01
ų
Cell a
3.8861
Å
Cell b
16.2621
Å
Cell c
16.2621
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac12La7
Ca
2.00 · 9.5%
Ac
12.00 · 57.1%
La
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-86.8800
eV
Raw total energy
-86.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

AcLa11 Ca Ac

Computed at

2023-06-21 07:05:52.081011

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: agm005671174).

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 agm005671174
data_agm005671174
_cell_length_a     3.88606
_cell_length_b     16.26211
_cell_length_c     16.26211
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       890.00815
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.66667 0.33333 1.00000
  Ac1 Ac 0.50000 0.86894 0.58639 1.00000
  Ac2 Ac 0.50000 0.71745 0.13106 1.00000
  Ac3 Ac 0.50000 0.41361 0.28255 1.00000
  Ac4 Ac 0.50000 0.26373 0.83400 1.00000
  Ac5 Ac 0.50000 0.57027 0.73627 1.00000
  Ac6 Ac 0.50000 0.16600 0.42973 1.00000
  Ac7 Ac 0.00000 0.08184 0.59270 1.00000
  Ac8 Ac 0.00000 0.51086 0.91816 1.00000
  Ac9 Ac 0.00000 0.40730 0.48914 1.00000
  Ac10 Ac 0.00000 0.79203 0.74865 1.00000
  Ac11 Ac 0.00000 0.95662 0.20797 1.00000
  Ac12 Ac 0.00000 0.25135 0.04338 1.00000
  La1 La 0.00000 0.33333 0.66667 1.00000
  La2 La 0.00000 0.04379 0.80928 1.00000
  La3 La 0.00000 0.76548 0.95621 1.00000
  La4 La 0.00000 0.19072 0.23452 1.00000
  La5 La 0.50000 0.62137 0.52085 1.00000
  La6 La 0.50000 0.89947 0.37863 1.00000
  La7 La 0.50000 0.47915 0.10053 1.00000
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