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Ac2La4Mg

Alexandria ALEX

Alex-ID: agm017109910 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2La4Mg
Alex-ID
agm017109910
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.42
ų
Cell a
17.8386
Å
Cell b
17.8386
Å
Cell c
17.8386
Å
α angle
167.54
°
β angle
167.54
°
γ angle
17.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La4Mg
Ac
2.00 · 28.6%
La
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-29.5340
eV
Raw total energy
-29.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
11.2904
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

AcLa11 LaMg Ac

Computed at

2025-05-20 09:43:28

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: agm017109910).

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 agm017109910
data_agm017109910
_cell_length_a     17.83860
_cell_length_b     17.83860
_cell_length_c     17.83860
_cell_angle_alpha  167.53549
_cell_angle_beta   167.53549
_cell_angle_gamma  17.66260
_cell_volume       264.42029
_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 0.56500 0.56500 0.00000 1.00000
  Ac2 Ac 0.43500 0.43500 0.00000 1.00000
  La1 La 0.71414 0.71414 0.00000 1.00000
  La2 La 0.28586 0.28586 0.00000 1.00000
  La3 La 0.85775 0.85775 0.00000 1.00000
  La4 La 0.14225 0.14225 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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