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LaTb2Nd5Er

Alexandria ALEX

Alex-ID: agm005164609 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaTb2Nd5Er
Alex-ID
agm005164609
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
635.29
ų
Cell a
9.4248
Å
Cell b
9.4248
Å
Cell c
9.7757
Å
α angle
118.82
°
β angle
118.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Nd5Er
La
2.00 · 11.1%
Tb
4.00 · 22.2%
Nd
10.00 · 55.6%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
0.2862
eV/atom
Corrected total energy
-80.0827
eV
Raw total energy
-80.0827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.1299
Total magnetisation
-0.0085
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Tb(NdEr3)2 La3Nd5 Tb5Nd3 Nd

Computed at

2023-01-08 06:38:49.917860

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: agm005164609).

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 agm005164609
data_agm005164609
_cell_length_a     9.42480
_cell_length_b     9.42480
_cell_length_c     9.77570
_cell_angle_alpha  118.81956
_cell_angle_beta   118.81956
_cell_angle_gamma  90.00000
_cell_volume       635.28846
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.10932 0.39068 0.00000 1.00000
  Tb2 Tb 0.60932 0.10932 1.00000 1.00000
  Tb3 Tb 0.39068 0.89068 0.00000 1.00000
  Tb4 Tb 0.89068 0.60932 0.00000 1.00000
  Nd1 Nd 0.92868 0.42868 0.26300 1.00000
  Nd2 Nd 0.66568 0.16568 0.73700 1.00000
  Nd3 Nd 0.07132 0.57132 0.73700 1.00000
  Nd4 Nd 0.16568 0.07132 0.73700 1.00000
  Nd5 Nd 0.57132 0.66568 0.73700 1.00000
  Nd6 Nd 0.83432 0.92868 0.26300 1.00000
  Nd7 Nd 0.42868 0.33432 0.26300 1.00000
  Nd8 Nd 0.33432 0.83432 0.26300 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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