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Ac12La2Nd5

Alexandria ALEX

Alex-ID: agm003372070 · Space group: C2/m (#12)

Basic Information

Formula
Ac12La2Nd5
Alex-ID
agm003372070
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
808.15
ų
Cell a
10.3009
Å
Cell b
9.9118
Å
Cell c
9.2666
Å
α angle
91.11
°
β angle
90.00
°
γ angle
121.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12La2Nd5
Ac
12.00 · 63.2%
La
2.00 · 10.5%
Nd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
0.1402
eV/atom
Corrected total energy
-80.3539
eV
Raw total energy
-80.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

La3Nd5 Ac Nd

Computed at

2022-02-07 01:42:09.808657

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: agm003372070).

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 agm003372070
data_agm003372070
_cell_length_a     10.30088
_cell_length_b     9.91179
_cell_length_c     9.26664
_cell_angle_alpha  91.11473
_cell_angle_beta   90.00000
_cell_angle_gamma  121.30727
_cell_volume       808.15406
_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 0.91828 0.83655 0.12443 1.00000
  Ac2 Ac 0.03150 0.69875 0.76596 1.00000
  Ac3 Ac 0.66726 0.69875 0.76596 1.00000
  Ac4 Ac 0.17489 0.74185 0.32931 1.00000
  Ac5 Ac 0.56696 0.74185 0.32931 1.00000
  Ac6 Ac 0.43589 0.87177 0.66399 1.00000
  Ac7 Ac 0.56411 0.12823 0.33601 1.00000
  Ac8 Ac 0.82511 0.25815 0.67069 1.00000
  Ac9 Ac 0.43304 0.25815 0.67069 1.00000
  Ac10 Ac 0.96850 0.30125 0.23404 1.00000
  Ac11 Ac 0.33274 0.30125 0.23404 1.00000
  Ac12 Ac 0.08172 0.16345 0.87557 1.00000
  La1 La 0.66499 0.00000 0.00000 1.00000
  La2 La 0.33501 1.00000 1.00000 1.00000
  Nd1 Nd 0.22914 0.45828 0.56678 1.00000
  Nd2 Nd 0.29933 0.59867 0.97061 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.70067 0.40133 0.02939 1.00000
  Nd5 Nd 0.77086 0.54172 0.43322 1.00000
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