Navigation

HEAS Data Platform · Materials Science Database

Ca3Ac8La

Alexandria ALEX

Alex-ID: agm006012835 · Space group: I-42m (#121)

Basic Information

Formula
Ca3Ac8La
Alex-ID
agm006012835
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
608.75
ų
Cell a
9.4688
Å
Cell b
9.4688
Å
Cell c
9.4688
Å
α angle
91.68
°
β angle
119.04
°
γ angle
119.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ac8La
Ca
3.00 · 25.0%
Ac
8.00 · 66.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5104
eV/atom
Formation energy
0.5104
eV/atom
Corrected total energy
-37.6767
eV
Raw total energy
-37.6767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1881
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

AcLa11 Ca Ac

Computed at

2023-09-07 19:34:23.499164

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: agm006012835).

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 agm006012835
data_agm006012835
_cell_length_a     9.46877
_cell_length_b     9.46877
_cell_length_c     9.46877
_cell_angle_alpha  91.67569
_cell_angle_beta   119.03730
_cell_angle_gamma  119.03730
_cell_volume       608.74937
_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 0.75000 0.25000 1.00000
  Ca2 Ca 0.50000 0.25000 0.75000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.46532 0.19561 0.19561 1.00000
  Ac2 Ac 0.53468 0.73029 0.73029 1.00000
  Ac3 Ac 0.00000 0.80439 0.26971 1.00000
  Ac4 Ac 0.00000 0.26971 0.80439 1.00000
  Ac5 Ac 0.26132 0.35830 0.35830 1.00000
  Ac6 Ac 0.73868 0.09698 0.09698 1.00000
  Ac7 Ac 0.00000 0.64170 0.90302 1.00000
  Ac8 Ac 1.00000 0.90302 0.64170 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
Get direct link