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La2Tb(NdTm)2

Alexandria ALEX

Alex-ID: agm017368848 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Tb(NdTm)2
Alex-ID
agm017368848
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.58
ų
Cell a
3.6473
Å
Cell b
3.6473
Å
Cell c
17.9715
Å
α angle
84.15
°
β angle
95.85
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(NdTm)2
La
2.00 · 28.6%
Tb
1.00 · 14.3%
Nd
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-32.7600
eV
Raw total energy
-32.7600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

LaTb4Nd3 La3Tb4Nd TbTm5 LaNd

Computed at

2025-06-17 18:45:45

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: agm017368848).

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 agm017368848
data_agm017368848
_cell_length_a     3.64735
_cell_length_b     3.64735
_cell_length_c     17.97154
_cell_angle_alpha  84.14951
_cell_angle_beta   95.85049
_cell_angle_gamma  89.99140
_cell_volume       236.58053
_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 0.63897 0.36103 0.77793 1.00000
  La2 La 0.36103 0.63897 0.22207 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.78711 0.21289 0.07445 1.00000
  Nd2 Nd 0.21289 0.78711 0.92555 1.00000
  Tm1 Tm 0.93288 0.06712 0.36586 1.00000
  Tm2 Tm 0.06712 0.93288 0.63414 1.00000
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