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La5(Nd2Tm)2

Alexandria ALEX

Alex-ID: agm003360656 · Space group: Immm (#71)

Basic Information

Formula
La5(Nd2Tm)2
Alex-ID
agm003360656
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.05
ų
Cell a
3.5563
Å
Cell b
9.6503
Å
Cell c
12.7939
Å
α angle
112.16
°
β angle
97.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(Nd2Tm)2
La
5.00 · 45.5%
Nd
4.00 · 36.4%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
0.2094
eV/atom
Corrected total energy
-50.3668
eV
Raw total energy
-50.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5339
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

LaNd LaTm2

Computed at

2022-02-05 07:26:55.159025

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: agm003360656).

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 agm003360656
data_agm003360656
_cell_length_a     3.55634
_cell_length_b     9.65029
_cell_length_c     12.79386
_cell_angle_alpha  112.15697
_cell_angle_beta   97.98918
_cell_angle_gamma  90.00000
_cell_volume       402.05173
_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 0.84719 0.05687 0.69438 1.00000
  La2 La 0.84719 0.63752 0.69438 1.00000
  La3 La 0.15281 0.36248 0.30562 1.00000
  La4 La 0.15281 0.94313 0.30562 1.00000
  La5 La 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.29848 0.00000 1.00000
  Nd2 Nd 0.59565 0.59565 0.19130 1.00000
  Nd3 Nd 1.00000 0.70152 1.00000 1.00000
  Nd4 Nd 0.40435 0.40435 0.80870 1.00000
  Tm1 Tm 0.26962 0.26962 0.53925 1.00000
  Tm2 Tm 0.73038 0.73038 0.46075 1.00000
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