Navigation

HEAS Data Platform · Materials Science Database

Ac3La7Nd2

Alexandria ALEX

Alex-ID: agm005606341 · Space group: P2/m (#10)

Basic Information

Formula
Ac3La7Nd2
Alex-ID
agm005606341
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
466.37
ų
Cell a
3.7890
Å
Cell b
6.2081
Å
Cell c
20.4948
Å
α angle
104.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La7Nd2
Ac
3.00 · 25.0%
La
7.00 · 58.3%
Nd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0680
eV/atom
Corrected total energy
-55.5457
eV
Raw total energy
-55.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
19.2586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

La2Nd La5Nd Ac

Computed at

2023-06-13 12:27:30.841158

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: agm005606341).

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 agm005606341
data_agm005606341
_cell_length_a     3.78903
_cell_length_b     6.20809
_cell_length_c     20.49482
_cell_angle_alpha  104.67096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.37386
_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 0.86152 0.63644 1.00000
  Ac2 Ac 0.00000 0.13848 0.36356 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.02522 0.82546 1.00000
  La2 La 0.50000 0.97478 0.17454 1.00000
  La3 La 0.50000 0.71650 0.46330 1.00000
  La4 La 0.50000 0.28350 0.53670 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.00000 0.55528 0.85282 1.00000
  La7 La 0.00000 0.44472 0.14718 1.00000
  Nd1 Nd 0.50000 0.57864 0.29393 1.00000
  Nd2 Nd 0.50000 0.42136 0.70607 1.00000
Get direct link