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La5(NdHf)2

Alexandria ALEX

Alex-ID: agm009375772 · Space group: C2/m (#12)

Basic Information

Formula
La5(NdHf)2
Alex-ID
agm009375772
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.19
ų
Cell a
8.0403
Å
Cell b
8.0403
Å
Cell c
7.9369
Å
α angle
72.37
°
β angle
72.37
°
γ angle
36.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(NdHf)2
La
5.00 · 55.6%
Nd
2.00 · 22.2%
Hf
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
0.1572
eV/atom
Corrected total energy
-52.6736
eV
Raw total energy
-52.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

La2Nd La5Nd Hf

Computed at

2024-07-10 07:30:35.640808

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: agm009375772).

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 agm009375772
data_agm009375772
_cell_length_a     8.04028
_cell_length_b     8.04028
_cell_length_c     7.93692
_cell_angle_alpha  72.36838
_cell_angle_beta   72.36838
_cell_angle_gamma  36.48907
_cell_volume       289.18561
_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 0.89632 0.89632 0.15945 1.00000
  La2 La 0.10368 0.10368 0.84055 1.00000
  La3 La 0.21960 0.21960 0.15994 1.00000
  La4 La 0.78040 0.78040 0.84006 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.65937 0.65937 0.49922 1.00000
  Nd2 Nd 0.34063 0.34063 0.50078 1.00000
  Hf1 Hf 0.44854 0.44854 0.85150 1.00000
  Hf2 Hf 0.55146 0.55146 0.14850 1.00000
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