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Ac5La2Nd5

Alexandria ALEX

Alex-ID: agm005646035 · Space group: C2/m (#12)

Basic Information

Formula
Ac5La2Nd5
Alex-ID
agm005646035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
475.95
ų
Cell a
6.1885
Å
Cell b
9.9343
Å
Cell c
9.2972
Å
α angle
64.23
°
β angle
70.56
°
γ angle
71.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La2Nd5
Ac
5.00 · 41.7%
La
2.00 · 16.7%
Nd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
0.0921
eV/atom
Corrected total energy
-53.1537
eV
Raw total energy
-53.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.1818
Total magnetisation
0.0112
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

La3Nd5 Ac Nd

Computed at

2023-06-19 02:19:35.072923

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: agm005646035).

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 agm005646035
data_agm005646035
_cell_length_a     6.18853
_cell_length_b     9.93426
_cell_length_c     9.29722
_cell_angle_alpha  64.23411
_cell_angle_beta   70.56022
_cell_angle_gamma  71.85193
_cell_volume       475.95117
_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 0.81980 0.85866 0.50175 1.00000
  Ac2 Ac 0.26290 0.69675 0.77746 1.00000
  Ac3 Ac 0.73710 0.30325 0.22254 1.00000
  Ac4 Ac 0.18020 0.14134 0.49825 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.91149 0.42257 0.75445 1.00000
  La2 La 0.08851 0.57743 0.24555 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.35056 0.27542 0.02347 1.00000
  Nd3 Nd 0.42652 0.86893 0.27802 1.00000
  Nd4 Nd 0.57348 0.13107 0.72198 1.00000
  Nd5 Nd 0.64944 0.72458 0.97653 1.00000
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