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La3Nd(YAs3)2

Alexandria ALEX

Alex-ID: agm034754622 · Space group: C2/m (#12)

Basic Information

Formula
La3Nd(YAs3)2
Alex-ID
agm034754622
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.73
ų
Cell a
9.5539
Å
Cell b
9.5539
Å
Cell c
8.5461
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd(YAs3)2
La
3.00 · 25.0%
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.5478
eV/atom
Corrected total energy
-78.9521
eV
Raw total energy
-78.9521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
0.9905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La5NdAs6 NdAs YAs

Computed at

2025-03-02 06:41:04

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: agm034754622).

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 agm034754622
data_agm034754622
_cell_length_a     9.55389
_cell_length_b     9.55389
_cell_length_c     8.54608
_cell_angle_alpha  77.11292
_cell_angle_beta   102.88708
_cell_angle_gamma  154.09661
_cell_volume       331.72922
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.83355 0.16645 0.66769 1.00000
  La3 La 0.16645 0.83355 0.33231 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83258 0.16742 0.16566 1.00000
  Y2 Y 0.16742 0.83258 0.83434 1.00000
  As1 As 0.33385 0.66615 0.40853 1.00000
  As2 As 0.66953 0.33047 0.07627 1.00000
  As3 As 0.66615 0.33385 0.59147 1.00000
  As4 As 0.00331 0.99669 0.74914 1.00000
  As5 As 0.99669 0.00331 0.25086 1.00000
  As6 As 0.33047 0.66953 0.92373 1.00000
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