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La3(NdTm)2

Alexandria ALEX

Alex-ID: agm010011367 · Space group: C2/m (#12)

Basic Information

Formula
La3(NdTm)2
Alex-ID
agm010011367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.01
ų
Cell a
3.6756
Å
Cell b
6.3072
Å
Cell c
10.9134
Å
α angle
95.19
°
β angle
90.03
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdTm)2
La
3.00 · 42.9%
Nd
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-33.1003
eV
Raw total energy
-33.1003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_280_spg12

Decomposition

LaNd LaTm2

Computed at

2025-06-20 07:43:36

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: agm010011367).

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 agm010011367
data_agm010011367
_cell_length_a     3.67561
_cell_length_b     6.30721
_cell_length_c     10.91344
_cell_angle_alpha  95.19248
_cell_angle_beta   90.02958
_cell_angle_gamma  106.88694
_cell_volume       241.00614
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.85857 0.71309 0.42303 1.00000
  La3 La 0.14143 0.28691 0.57697 1.00000
  Nd1 Nd 0.57553 0.15314 0.28317 1.00000
  Nd2 Nd 0.42447 0.84686 0.71683 1.00000
  Tm1 Tm 0.28582 0.57045 0.13623 1.00000
  Tm2 Tm 0.71418 0.42955 0.86377 1.00000
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