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La4NdY4

Alexandria ALEX

Alex-ID: agm006024176 · Space group: P-1 (#2)

Basic Information

Formula
La4NdY4
Alex-ID
agm006024176
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
625.13
ų
Cell a
9.7030
Å
Cell b
10.9920
Å
Cell c
11.0121
Å
α angle
87.01
°
β angle
104.41
°
γ angle
145.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdY4
La
8.00 · 44.4%
Nd
2.00 · 11.1%
Y
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-100.2361
eV
Raw total energy
-100.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
30.4058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_320_spg2

Decomposition

La2Nd LaY2

Computed at

2023-08-11 03:56:30.329513

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: agm006024176).

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 agm006024176
data_agm006024176
_cell_length_a     9.70298
_cell_length_b     10.99203
_cell_length_c     11.01211
_cell_angle_alpha  87.00614
_cell_angle_beta   104.41078
_cell_angle_gamma  145.14450
_cell_volume       625.12828
_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 0.19481 0.78010 0.52740 1.00000
  La2 La 0.91888 0.66838 0.91662 1.00000
  La3 La 0.75111 0.00219 0.75130 1.00000
  La4 La 0.02780 0.11103 0.36037 1.00000
  La5 La 0.97220 0.88897 0.63963 1.00000
  La6 La 0.24889 0.99781 0.24870 1.00000
  La7 La 0.08112 0.33162 0.08338 1.00000
  La8 La 0.80519 0.21990 0.47260 1.00000
  Nd1 Nd 0.36190 0.44432 0.69644 1.00000
  Nd2 Nd 0.63810 0.55568 0.30356 1.00000
  Y1 Y 0.13966 0.55788 0.80802 1.00000
  Y2 Y 0.47065 0.88728 0.13690 1.00000
  Y3 Y 0.58415 0.33162 0.58424 1.00000
  Y4 Y 0.30705 0.22326 0.97380 1.00000
  Y5 Y 0.41585 0.66838 0.41576 1.00000
  Y6 Y 0.69295 0.77674 0.02620 1.00000
  Y7 Y 0.86034 0.44212 0.19198 1.00000
  Y8 Y 0.52935 0.11272 0.86310 1.00000
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