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La2Tb2NdDy4

Alexandria ALEX

Alex-ID: agm026356702 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb2NdDy4
Alex-ID
agm026356702
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.59
ų
Cell a
9.6223
Å
Cell b
9.6223
Å
Cell c
9.6413
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2NdDy4
La
2.00 · 22.2%
Tb
2.00 · 22.2%
Nd
1.00 · 11.1%
Dy
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-42.3298
eV
Raw total energy
-42.3298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2576
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_247_spg12

Decomposition

TbDy5 La2Nd La3Tb4Nd LaNd

Computed at

2024-12-31 09:35:54

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: agm026356702).

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 agm026356702
data_agm026356702
_cell_length_a     9.62229
_cell_length_b     9.62229
_cell_length_c     9.64127
_cell_angle_alpha  64.77212
_cell_angle_beta   115.22788
_cell_angle_gamma  158.20511
_cell_volume       298.58684
_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 0.33368 0.66632 0.50096 1.00000
  La2 La 0.66632 0.33368 0.49904 1.00000
  Tb1 Tb 0.85229 0.14771 0.83754 1.00000
  Tb2 Tb 0.14771 0.85229 0.16246 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.81440 0.18560 0.16230 1.00000
  Dy2 Dy 0.18560 0.81440 0.83770 1.00000
  Dy3 Dy 0.51945 0.48055 0.83716 1.00000
  Dy4 Dy 0.48055 0.51945 0.16284 1.00000
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