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La2Nd3Se4

Alexandria ALEX

Alex-ID: agm005688705 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Se4
Alex-ID
agm005688705
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.32
ų
Cell a
4.2125
Å
Cell b
7.3371
Å
Cell c
9.4599
Å
α angle
74.35
°
β angle
77.14
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Se4
La
2.00 · 22.2%
Nd
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-1.6358
eV/atom
Corrected total energy
-52.8569
eV
Raw total energy
-52.8569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

La4NdSe5 La2Nd3Se5 Nd

Computed at

2023-06-28 06:41:17.254352

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: agm005688705).

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 agm005688705
data_agm005688705
_cell_length_a     4.21250
_cell_length_b     7.33707
_cell_length_c     9.45991
_cell_angle_alpha  74.34609
_cell_angle_beta   77.13528
_cell_angle_gamma  73.31741
_cell_volume       266.32456
_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 0.59726 0.20661 0.59886 1.00000
  La2 La 0.40274 0.79339 0.40114 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.20581 0.39271 0.19567 1.00000
  Nd3 Nd 0.79419 0.60729 0.80433 1.00000
  Se1 Se 0.80159 0.09612 0.30071 1.00000
  Se2 Se 0.19841 0.90388 0.69929 1.00000
  Se3 Se 0.39847 0.30302 0.90004 1.00000
  Se4 Se 0.60153 0.69698 0.09996 1.00000
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