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La2Nd2Tm2Th

Alexandria ALEX

Alex-ID: agm017123741 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Nd2Tm2Th
Alex-ID
agm017123741
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.11
ų
Cell a
17.9985
Å
Cell b
17.9985
Å
Cell c
17.9985
Å
α angle
168.37
°
β angle
168.37
°
γ angle
16.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Tm2Th
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Tm
2.00 · 28.6%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-35.6233
eV
Raw total energy
-35.6233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
9.2821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_505_spg115

Decomposition

LaNd Tm2Th

Computed at

2025-06-23 16:55:09

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: agm017123741).

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 agm017123741
data_agm017123741
_cell_length_a     17.99846
_cell_length_b     17.99846
_cell_length_c     17.99846
_cell_angle_alpha  168.36565
_cell_angle_beta   168.36565
_cell_angle_gamma  16.48197
_cell_volume       237.10687
_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 0.36109 0.36109 1.00000 1.00000
  La2 La 0.63891 0.63891 0.00000 1.00000
  Nd1 Nd 0.21266 0.21266 1.00000 1.00000
  Nd2 Nd 0.78734 0.78734 0.00000 1.00000
  Tm1 Tm 0.06542 0.06542 1.00000 1.00000
  Tm2 Tm 0.93458 0.93458 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
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