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Ac2La5Nd3

Alexandria ALEX

Alex-ID: agm005606419 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2La5Nd3
Alex-ID
agm005606419
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
762.51
ų
Cell a
10.7717
Å
Cell b
10.7597
Å
Cell c
11.7279
Å
α angle
131.49
°
β angle
131.51
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La5Nd3
Ac
4.00 · 20.0%
La
10.00 · 50.0%
Nd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-91.2920
eV
Raw total energy
-91.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
36.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

La2Nd LaNd Ac

Computed at

2023-06-24 21:11:04.963084

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: agm005606419).

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 agm005606419
data_agm005606419
_cell_length_a     10.77171
_cell_length_b     10.75969
_cell_length_c     11.72786
_cell_angle_alpha  131.48590
_cell_angle_beta   131.50772
_cell_angle_gamma  63.66681
_cell_volume       762.50649
_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 0.78051 0.02814 0.75186 1.00000
  Ac2 Ac 0.21949 0.97186 0.24814 1.00000
  Ac3 Ac 0.47135 0.72373 0.75186 1.00000
  Ac4 Ac 0.52865 0.27627 0.24814 1.00000
  La1 La 0.26374 0.51374 0.02749 1.00000
  La2 La 0.73626 0.48626 0.97251 1.00000
  La3 La 0.01446 0.76446 0.52892 1.00000
  La4 La 0.52441 0.27441 0.54883 1.00000
  La5 La 0.98554 0.23554 0.47108 1.00000
  La6 La 0.47559 0.72559 0.45117 1.00000
  La7 La 0.87621 0.62677 0.75258 1.00000
  La8 La 0.12379 0.37323 0.24742 1.00000
  La9 La 0.37637 0.12581 0.75258 1.00000
  La10 La 0.62363 0.87419 0.24742 1.00000
  Nd1 Nd 0.22817 0.97817 0.95634 1.00000
  Nd2 Nd 0.77183 0.02183 0.04366 1.00000
  Nd3 Nd 0.72330 0.46981 0.24980 1.00000
  Nd4 Nd 0.27670 0.53019 0.75020 1.00000
  Nd5 Nd 0.02650 0.77999 0.24980 1.00000
  Nd6 Nd 0.97350 0.22001 0.75020 1.00000
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