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LaNdAsI

Alexandria ALEX

Alex-ID: agm005201079 · Space group: R3m (#160)

Basic Information

Formula
LaNdAsI
Alex-ID
agm005201079
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.07
ų
Cell a
4.2892
Å
Cell b
4.2910
Å
Cell c
8.2887
Å
α angle
90.00
°
β angle
104.98
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdAsI
La
1.00 · 25.0%
Nd
1.00 · 25.0%
As
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.3502
eV/atom
Corrected total energy
-21.3003
eV
Raw total energy
-21.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.5407
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

La2AsI2 Nd6As5I La2AsI Nd

Computed at

2022-07-10 09:11:42.764526

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: agm005201079).

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 agm005201079
data_agm005201079
_cell_length_a     4.28919
_cell_length_b     4.29098
_cell_length_c     8.28874
_cell_angle_alpha  89.99880
_cell_angle_beta   104.98170
_cell_angle_gamma  120.01508
_cell_volume       126.07076
_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 0.50131 0.14863 0.66541 1.00000
  Nd1 Nd 0.10409 0.94996 0.06907 1.00000
  As1 As 0.30817 0.55205 0.87556 1.00000
  I1 I 0.96433 0.38016 0.35962 1.00000
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