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AcLaZn4

Alexandria ALEX

Alex-ID: agm014209010 · Space group: Immm (#71)

Basic Information

Formula
AcLaZn4
Alex-ID
agm014209010
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.11
ų
Cell a
6.0404
Å
Cell b
6.0404
Å
Cell c
6.0404
Å
α angle
134.31
°
β angle
101.48
°
γ angle
95.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaZn4
Ac
1.00 · 16.7%
La
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.3092
eV/atom
Corrected total energy
-16.0041
eV
Raw total energy
-16.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
6.7696
Total magnetisation
-0.0061
μB

Additional Information

Prototype ID

ABC4_686_spg2

Decomposition

AcZn2 LaZn2

Computed at

2025-04-14 00:55:47

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: agm014209010).

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 agm014209010
data_agm014209010
_cell_length_a     6.04041
_cell_length_b     6.04041
_cell_length_c     6.04041
_cell_angle_alpha  134.30698
_cell_angle_beta   101.48321
_cell_angle_gamma  95.87836
_cell_volume       145.10703
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.42448 0.66635 0.75813 1.00000
  Zn2 Zn 0.09178 0.33365 0.75813 1.00000
  Zn3 Zn 0.57552 0.33365 0.24187 1.00000
  Zn4 Zn 0.90822 0.66635 0.24187 1.00000
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