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La4NdZn

Alexandria ALEX

Alex-ID: agm003745839 · Space group: C2/m (#12)

Basic Information

Formula
La4NdZn
Alex-ID
agm003745839
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.79
ų
Cell a
3.8265
Å
Cell b
6.6229
Å
Cell c
8.8943
Å
α angle
69.44
°
β angle
90.07
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdZn
La
4.00 · 66.7%
Nd
1.00 · 16.7%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.0837
eV/atom
Corrected total energy
-26.2626
eV
Raw total energy
-26.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

La2NdZn3 LaNd La4Zn

Computed at

2022-04-19 12:59:08.142548

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: agm003745839).

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 agm003745839
data_agm003745839
_cell_length_a     3.82655
_cell_length_b     6.62295
_cell_length_c     8.89427
_cell_angle_alpha  69.44300
_cell_angle_beta   90.07162
_cell_angle_gamma  73.25879
_cell_volume       200.78681
_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 0.58938 0.07161 0.20124 1.00000
  La2 La 0.60977 0.03112 0.64068 1.00000
  La3 La 0.91266 0.42304 0.79489 1.00000
  La4 La 0.89306 0.46360 0.35570 1.00000
  Nd1 Nd 0.25149 0.74712 0.99818 1.00000
  Zn1 Zn 0.25143 0.74724 0.49815 1.00000
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