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LaTb4(NdDy)2

Alexandria ALEX

Alex-ID: agm033874937 · Space group: C2/m (#12)

Basic Information

Formula
LaTb4(NdDy)2
Alex-ID
agm033874937
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.40
ų
Cell a
9.6193
Å
Cell b
9.6193
Å
Cell c
9.6474
Å
α angle
64.78
°
β angle
115.22
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb4(NdDy)2
La
1.00 · 11.1%
Tb
4.00 · 44.4%
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-42.2276
eV
Raw total energy
-42.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_193_spg12

Decomposition

TbDy5 LaTb4Nd3 Tb5Dy LaNd

Computed at

2024-12-31 10:10:10

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: agm033874937).

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 agm033874937
data_agm033874937
_cell_length_a     9.61931
_cell_length_b     9.61931
_cell_length_c     9.64738
_cell_angle_alpha  64.78158
_cell_angle_beta   115.21842
_cell_angle_gamma  158.22197
_cell_volume       298.39695
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.81427 0.18573 0.66326 1.00000
  Tb2 Tb 0.18573 0.81427 0.33674 1.00000
  Tb3 Tb 0.51880 0.48120 0.33724 1.00000
  Tb4 Tb 0.48120 0.51880 0.66276 1.00000
  Nd1 Nd 0.33246 0.66754 0.99918 1.00000
  Nd2 Nd 0.66754 0.33246 0.00082 1.00000
  Dy1 Dy 0.85234 0.14766 0.33630 1.00000
  Dy2 Dy 0.14766 0.85234 0.66370 1.00000
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