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LaNdAs2

Alexandria ALEX

Alex-ID: agm076301979 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LaNdAs2
Alex-ID
agm076301979
Elements
3
Sites
24
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
686.62
ų
Cell a
18.8435
Å
Cell b
18.8435
Å
Cell c
18.8435
Å
α angle
161.31
°
β angle
161.31
°
γ angle
26.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdAs2
La
6.00 · 25.0%
Nd
6.00 · 25.0%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.5394
eV/atom
Corrected total energy
-150.9388
eV
Raw total energy
-150.9388
eV

Electronic Structure

Indirect band gap
0.0998
eV
Direct band gap
0.1746
eV
DOS at Fermi level
1.3376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12467_spg119

Decomposition

La5NdAs6 NdAs

Computed at

2025-01-14 07:35:13

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: agm076301979).

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 agm076301979
data_agm076301979
_cell_length_a     18.84354
_cell_length_b     18.84354
_cell_length_c     18.84354
_cell_angle_alpha  161.31280
_cell_angle_beta   161.31280
_cell_angle_gamma  26.54755
_cell_volume       686.62057
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.16701 0.16701 0.00000 1.00000
  La3 La 0.83299 0.83299 0.00000 1.00000
  La4 La 0.75000 0.25000 0.50000 1.00000
  La5 La 0.41665 0.91665 0.50000 1.00000
  La6 La 0.08335 0.58335 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.66635 0.66635 0.00000 1.00000
  Nd3 Nd 0.33365 0.33365 0.00000 1.00000
  Nd4 Nd 0.25000 0.75000 0.50000 1.00000
  Nd5 Nd 0.91665 0.41665 0.50000 1.00000
  Nd6 Nd 0.58335 0.08335 0.50000 1.00000
  As1 As 0.58318 0.58318 0.00000 1.00000
  As2 As 0.74909 0.74909 0.00000 1.00000
  As3 As 0.83392 0.33392 0.50000 1.00000
  As4 As 0.33277 0.83277 0.50000 1.00000
  As5 As 0.99942 0.49942 0.50000 1.00000
  As6 As 0.66608 0.16608 0.50000 1.00000
  As7 As 0.08351 0.08351 0.00000 1.00000
  As8 As 0.41682 0.41682 0.00000 1.00000
  As9 As 0.25091 0.25091 0.00000 1.00000
  As10 As 0.91649 0.91649 0.00000 1.00000
  As11 As 0.16723 0.66723 0.50000 1.00000
  As12 As 0.50058 0.00058 0.50000 1.00000
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