Navigation

HEAS Data Platform · Materials Science Database

Ac2La3Nd7

Alexandria ALEX

Alex-ID: agm005606308 · Space group: P2/m (#10)

Basic Information

Formula
Ac2La3Nd7
Alex-ID
agm005606308
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
450.30
ų
Cell a
3.7027
Å
Cell b
6.6343
Å
Cell c
18.8710
Å
α angle
76.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Nd7
Ac
2.00 · 16.7%
La
3.00 · 25.0%
Nd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
0.0828
eV/atom
Corrected total energy
-55.4121
eV
Raw total energy
-55.4121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
20.4320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

La3Nd5 Ac Nd

Computed at

2023-06-13 10:39:42.010460

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: agm005606308).

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 agm005606308
data_agm005606308
_cell_length_a     3.70267
_cell_length_b     6.63431
_cell_length_c     18.87096
_cell_angle_alpha  76.26202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.29713
_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 0.50000 0.62235 0.32700 1.00000
  Ac2 Ac 0.50000 0.37765 0.67300 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.11847 0.33842 1.00000
  La3 La 0.00000 0.88153 0.66158 1.00000
  Nd1 Nd 0.50000 0.24276 0.49878 1.00000
  Nd2 Nd 0.50000 0.75724 0.50122 1.00000
  Nd3 Nd 0.00000 0.56278 0.16198 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.43722 0.83802 1.00000
  Nd6 Nd 0.50000 0.93316 0.83655 1.00000
  Nd7 Nd 0.50000 0.06684 0.16345 1.00000
Get direct link