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La6Nd2YMg

Alexandria ALEX

Alex-ID: agm004977458 · Space group: C2/c (#15)

Basic Information

Formula
La6Nd2YMg
Alex-ID
agm004977458
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
700.96
ų
Cell a
9.5392
Å
Cell b
8.7552
Å
Cell c
8.7552
Å
α angle
104.18
°
β angle
95.27
°
γ angle
95.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd2YMg
La
12.00 · 60.0%
Nd
4.00 · 20.0%
Y
2.00 · 10.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
0.0891
eV/atom
Corrected total energy
-92.5515
eV
Raw total energy
-92.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
31.6955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_708_spg15

Decomposition

La5NdMg6 La2Nd La5Nd LaY2

Computed at

2022-07-27 02:50:45.177347

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: agm004977458).

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 agm004977458
data_agm004977458
_cell_length_a     9.53924
_cell_length_b     8.75517
_cell_length_c     8.75517
_cell_angle_alpha  104.18124
_cell_angle_beta   95.26996
_cell_angle_gamma  95.26996
_cell_volume       700.96219
_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
  La1 La 0.08382 0.07916 0.74467 1.00000
  La2 La 0.41618 0.25533 0.92084 1.00000
  La3 La 0.91618 0.92084 0.25533 1.00000
  La4 La 0.58382 0.74467 0.07916 1.00000
  La5 La 0.32672 0.03543 0.46205 1.00000
  La6 La 0.17328 0.53795 0.96457 1.00000
  La7 La 0.67328 0.96457 0.53795 1.00000
  La8 La 0.82672 0.46205 0.03543 1.00000
  La9 La 0.09901 0.67808 0.43119 1.00000
  La10 La 0.40099 0.56881 0.32192 1.00000
  La11 La 0.90099 0.32192 0.56881 1.00000
  La12 La 0.59901 0.43119 0.67808 1.00000
  Nd1 Nd 0.40703 0.80007 0.73513 1.00000
  Nd2 Nd 0.09297 0.26487 0.19993 1.00000
  Nd3 Nd 0.59297 0.19993 0.26487 1.00000
  Nd4 Nd 0.90703 0.73513 0.80007 1.00000
  Y1 Y 0.25000 0.92774 0.07226 1.00000
  Y2 Y 0.75000 0.07226 0.92774 1.00000
  Mg1 Mg 0.25000 0.40429 0.59571 1.00000
  Mg2 Mg 0.75000 0.59571 0.40429 1.00000
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