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Ac4La2Nd5

Alexandria ALEX

Alex-ID: agm005644761 · Space group: C2/m (#12)

Basic Information

Formula
Ac4La2Nd5
Alex-ID
agm005644761
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.25
ų
Cell a
3.7458
Å
Cell b
9.9721
Å
Cell c
12.4188
Å
α angle
71.86
°
β angle
98.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4La2Nd5
Ac
4.00 · 36.4%
La
2.00 · 18.2%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1733
eV/atom
Corrected total energy
-48.2438
eV
Raw total energy
-48.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_922_spg12

Decomposition

La3Nd5 Ac Nd

Computed at

2023-06-21 23:50:53.628857

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: agm005644761).

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 agm005644761
data_agm005644761
_cell_length_a     3.74579
_cell_length_b     9.97209
_cell_length_c     12.41879
_cell_angle_alpha  71.86425
_cell_angle_beta   98.67395
_cell_angle_gamma  90.00000
_cell_volume       435.25225
_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 0.60810 0.58374 0.21620 1.00000
  Ac2 Ac 0.04143 0.30039 0.08286 1.00000
  Ac3 Ac 0.39190 0.41626 0.78380 1.00000
  Ac4 Ac 0.95857 0.69961 0.91714 1.00000
  La1 La 0.76671 0.35543 0.53341 1.00000
  La2 La 0.23329 0.64457 0.46659 1.00000
  Nd1 Nd 0.20824 0.15585 0.41648 1.00000
  Nd2 Nd 0.79176 0.84415 0.58352 1.00000
  Nd3 Nd 0.13021 0.92691 0.26041 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.86979 0.07309 0.73959 1.00000
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