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La2Nd3Tm2

Alexandria ALEX

Alex-ID: agm010116264 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Tm2
Alex-ID
agm010116264
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.73
ų
Cell a
3.6433
Å
Cell b
8.1405
Å
Cell c
8.9681
Å
α angle
111.75
°
β angle
90.02
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Tm2
La
2.00 · 28.6%
Nd
3.00 · 42.9%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-32.9389
eV
Raw total energy
-32.9389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1616_spg12

Decomposition

NdTm2 La3Nd5 LaTm2

Computed at

2025-06-22 22:38:18

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: agm010116264).

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 agm010116264
data_agm010116264
_cell_length_a     3.64328
_cell_length_b     8.14048
_cell_length_c     8.96810
_cell_angle_alpha  111.74569
_cell_angle_beta   90.01686
_cell_angle_gamma  102.96126
_cell_volume       239.73027
_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 0.42538 0.85126 0.28267 1.00000
  La2 La 0.57462 0.14874 0.71733 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.85480 0.71051 0.57336 1.00000
  Nd3 Nd 0.14520 0.28949 0.42664 1.00000
  Tm1 Tm 0.71356 0.42691 0.13830 1.00000
  Tm2 Tm 0.28644 0.57309 0.86170 1.00000
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