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LaTb6Nd2Er3

Alexandria ALEX

Alex-ID: agm017661085 · Space group: P-31m (#162)

Basic Information

Formula
LaTb6Nd2Er3
Alex-ID
agm017661085
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
389.31
ų
Cell a
6.2365
Å
Cell b
6.2365
Å
Cell c
11.5581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb6Nd2Er3
La
1.00 · 8.3%
Tb
6.00 · 50.0%
Nd
2.00 · 16.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-55.9001
eV
Raw total energy
-55.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
14.8203
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

LaEr2 Tb4NdEr La3Tb4Nd Tb5Nd3

Computed at

2025-03-16 06:19:16

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: agm017661085).

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 agm017661085
data_agm017661085
_cell_length_a     6.23650
_cell_length_b     6.23650
_cell_length_c     11.55807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       389.31192
_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 0.33407 0.00000 0.25460 1.00000
  Tb2 Tb 0.33407 0.33407 0.74540 1.00000
  Tb3 Tb 0.66593 0.00000 0.74540 1.00000
  Tb4 Tb 0.00000 0.33407 0.25460 1.00000
  Tb5 Tb 0.66593 0.66593 0.25460 1.00000
  Tb6 Tb 0.00000 0.66593 0.74540 1.00000
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
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