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La5(Nd6Tm)2

Alexandria ALEX

Alex-ID: agm005651237 · Space group: Immm (#71)

Basic Information

Formula
La5(Nd6Tm)2
Alex-ID
agm005651237
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
687.67
ų
Cell a
5.2701
Å
Cell b
13.7564
Å
Cell c
13.7564
Å
α angle
44.82
°
β angle
78.93
°
γ angle
78.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(Nd6Tm)2
La
5.00 · 26.3%
Nd
12.00 · 63.2%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
0.1139
eV/atom
Corrected total energy
-88.6853
eV
Raw total energy
-88.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

NdTm2 La3Nd5 Nd

Computed at

2023-06-26 01:29:53.633533

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: agm005651237).

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 agm005651237
data_agm005651237
_cell_length_a     5.27007
_cell_length_b     13.75645
_cell_length_c     13.75645
_cell_angle_alpha  44.82230
_cell_angle_beta   78.92512
_cell_angle_gamma  78.92513
_cell_volume       687.66846
_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 0.30129 0.19839 0.19839 1.00000
  La2 La 0.69793 0.30236 0.30236 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.30207 0.69764 0.69764 1.00000
  La5 La 0.69871 0.80161 0.80161 1.00000
  Nd1 Nd 0.10006 0.90041 0.90041 1.00000
  Nd2 Nd 0.19558 0.54876 0.06009 1.00000
  Nd3 Nd 0.19558 0.06009 0.54876 1.00000
  Nd4 Nd 0.59301 0.64827 0.16569 1.00000
  Nd5 Nd 0.59301 0.16569 0.64827 1.00000
  Nd6 Nd 0.09029 0.40967 0.40967 1.00000
  Nd7 Nd 0.90971 0.59033 0.59033 1.00000
  Nd8 Nd 0.40699 0.35173 0.83431 1.00000
  Nd9 Nd 0.40699 0.83431 0.35173 1.00000
  Nd10 Nd 0.80442 0.45124 0.93991 1.00000
  Nd11 Nd 0.80442 0.93991 0.45124 1.00000
  Nd12 Nd 0.89994 0.09959 0.09959 1.00000
  Tm1 Tm 1.00000 0.22575 0.77425 1.00000
  Tm2 Tm 0.00000 0.77425 0.22575 1.00000
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