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La4Nd5Ti2

Alexandria ALEX

Alex-ID: agm012845503 · Space group: C2/m (#12)

Basic Information

Formula
La4Nd5Ti2
Alex-ID
agm012845503
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.43
ų
Cell a
9.9713
Å
Cell b
9.9713
Å
Cell c
9.9220
Å
α angle
82.13
°
β angle
82.13
°
γ angle
21.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd5Ti2
La
4.00 · 36.4%
Nd
5.00 · 45.5%
Ti
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
0.1376
eV/atom
Corrected total energy
-57.8483
eV
Raw total energy
-57.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_539_spg12

Decomposition

La3Nd5 LaNd Ti

Computed at

2024-06-28 00:50:06.875872

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: agm012845503).

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 agm012845503
data_agm012845503
_cell_length_a     9.97135
_cell_length_b     9.97135
_cell_length_c     9.92195
_cell_angle_alpha  82.12887
_cell_angle_beta   82.12887
_cell_angle_gamma  21.27329
_cell_volume       354.43373
_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 0.32244 0.32244 0.41361 1.00000
  La2 La 0.96221 0.96221 0.21165 1.00000
  La3 La 0.67756 0.67756 0.58639 1.00000
  La4 La 0.03779 0.03779 0.78835 1.00000
  Nd1 Nd 0.85978 0.85978 0.73554 1.00000
  Nd2 Nd 0.14022 0.14022 0.26446 1.00000
  Nd3 Nd 0.79978 0.79978 0.10605 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.20022 0.20022 0.89395 1.00000
  Ti1 Ti 0.43207 0.43207 0.96583 1.00000
  Ti2 Ti 0.56793 0.56793 0.03417 1.00000
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