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Ac2LaNd4

Alexandria ALEX

Alex-ID: agm024984946 · Space group: C2/m (#12)

Basic Information

Formula
Ac2LaNd4
Alex-ID
agm024984946
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.58
ų
Cell a
6.5430
Å
Cell b
6.5430
Å
Cell c
8.4231
Å
α angle
82.46
°
β angle
97.54
°
γ angle
131.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaNd4
Ac
2.00 · 28.6%
La
1.00 · 14.3%
Nd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0294
eV/atom
Corrected total energy
-32.0278
eV
Raw total energy
-32.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2638_spg8

Decomposition

La3Nd5 Ac Nd

Computed at

2025-06-24 05:13:48

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: agm024984946).

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 agm024984946
data_agm024984946
_cell_length_a     6.54299
_cell_length_b     6.54299
_cell_length_c     8.42309
_cell_angle_alpha  82.46089
_cell_angle_beta   97.53911
_cell_angle_gamma  131.42178
_cell_volume       267.58192
_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 0.28797 0.71203 0.35191 1.00000
  Ac2 Ac 0.71203 0.28797 0.64809 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.86018 0.13982 0.07076 1.00000
  Nd2 Nd 0.13982 0.86018 0.92924 1.00000
  Nd3 Nd 0.42657 0.57343 0.79374 1.00000
  Nd4 Nd 0.57343 0.42657 0.20626 1.00000
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