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La2Nd3Tm5

Alexandria ALEX

Alex-ID: agm005606455 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Nd3Tm5
Alex-ID
agm005606455
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
666.62
ų
Cell a
9.3282
Å
Cell b
9.3230
Å
Cell c
11.2192
Å
α angle
124.19
°
β angle
124.20
°
γ angle
69.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Tm5
La
4.00 · 20.0%
Nd
6.00 · 30.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-89.5121
eV
Raw total energy
-89.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
28.6039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

NdTm2 La3Nd5 LaTm2

Computed at

2023-06-24 19:21:21.710095

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: agm005606455).

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 agm005606455
data_agm005606455
_cell_length_a     9.32823
_cell_length_b     9.32297
_cell_length_c     11.21915
_cell_angle_alpha  124.18655
_cell_angle_beta   124.19718
_cell_angle_gamma  69.38126
_cell_volume       666.62152
_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 0.76769 0.02385 0.74474 1.00000
  La2 La 0.23231 0.97615 0.25526 1.00000
  La3 La 0.47704 0.72089 0.74474 1.00000
  La4 La 0.52296 0.27911 0.25526 1.00000
  Nd1 Nd 0.23007 0.98007 0.96013 1.00000
  Nd2 Nd 0.76993 0.01993 0.03987 1.00000
  Nd3 Nd 0.72549 0.48258 0.25481 1.00000
  Nd4 Nd 0.27451 0.51742 0.74519 1.00000
  Nd5 Nd 0.02932 0.77224 0.25481 1.00000
  Nd6 Nd 0.97068 0.22776 0.74519 1.00000
  Tm1 Tm 0.27144 0.52144 0.04289 1.00000
  Tm2 Tm 0.72856 0.47856 0.95711 1.00000
  Tm3 Tm 0.02701 0.77701 0.55402 1.00000
  Tm4 Tm 0.52602 0.27602 0.55205 1.00000
  Tm5 Tm 0.97299 0.22299 0.44598 1.00000
  Tm6 Tm 0.47398 0.72398 0.44795 1.00000
  Tm7 Tm 0.87301 0.61463 0.72939 1.00000
  Tm8 Tm 0.12699 0.38537 0.27061 1.00000
  Tm9 Tm 0.35638 0.11476 0.72938 1.00000
  Tm10 Tm 0.64362 0.88524 0.27062 1.00000
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