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LaNdTm3

Alexandria ALEX

Alex-ID: agm003706643 · Space group: Cmcm (#63)

Basic Information

Formula
LaNdTm3
Alex-ID
agm003706643
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
356.42
ų
Cell a
3.6658
Å
Cell b
8.6246
Å
Cell c
11.5389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdTm3
La
2.00 · 20.0%
Nd
2.00 · 20.0%
Tm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3235
eV/atom
Formation energy
0.3181
eV/atom
Corrected total energy
-43.0479
eV
Raw total energy
-43.0479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.2704
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC3_4958_spg63

Decomposition

NdTm2 La3Nd5 LaTm2

Computed at

2022-04-16 02:09:37.014484

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: agm003706643).

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 agm003706643
data_agm003706643
_cell_length_a     3.66578
_cell_length_b     8.62465
_cell_length_c     11.53888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.31522
_cell_volume       356.41890
_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 0.31376 0.12696 0.25000 1.00000
  La2 La 0.68624 0.87304 0.75000 1.00000
  Nd1 Nd 0.99127 0.47696 0.25000 1.00000
  Nd2 Nd 0.00873 0.52304 0.75000 1.00000
  Tm1 Tm 0.84128 0.18218 0.99567 1.00000
  Tm2 Tm 0.15872 0.81782 0.00433 1.00000
  Tm3 Tm 0.84128 0.18218 0.50433 1.00000
  Tm4 Tm 0.15872 0.81782 0.49567 1.00000
  Tm5 Tm 0.65345 0.80509 0.25000 1.00000
  Tm6 Tm 0.34655 0.19491 0.75000 1.00000
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