Navigation

HEAS Data Platform · Materials Science Database

Ac2La2Cd3

Alexandria ALEX

Alex-ID: agm012052296 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2La2Cd3
Alex-ID
agm012052296
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.42
ų
Cell a
14.7965
Å
Cell b
14.7965
Å
Cell c
14.7965
Å
α angle
164.43
°
β angle
164.43
°
γ angle
22.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La2Cd3
Ac
2.00 · 28.6%
La
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-22.6128
eV
Raw total energy
-22.6128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.5946
Total magnetisation
0.0093
μB

Additional Information

Prototype ID

A2B2C3_518_spg71

Decomposition

AcLa3Cd LaCd AcCd

Computed at

2024-08-07 17:34:13.601595

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: agm012052296).

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 agm012052296
data_agm012052296
_cell_length_a     14.79649
_cell_length_b     14.79649
_cell_length_c     14.79649
_cell_angle_alpha  164.42771
_cell_angle_beta   164.42771
_cell_angle_gamma  22.09141
_cell_volume       233.42108
_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 0.42884 0.42884 0.00000 1.00000
  Ac2 Ac 0.57116 0.57116 0.00000 1.00000
  La1 La 0.29166 0.29166 0.00000 1.00000
  La2 La 0.70834 0.70834 0.00000 1.00000
  Cd1 Cd 0.14654 0.14654 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.85346 0.85346 0.00000 1.00000
Get direct link