Navigation

HEAS Data Platform · Materials Science Database

Nd3As2Cl

Alexandria ALEX

Alex-ID: agm040971301 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3As2Cl
Alex-ID
agm040971301
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.04
ų
Cell a
7.3749
Å
Cell b
7.3749
Å
Cell c
7.3749
Å
α angle
146.50
°
β angle
132.40
°
γ angle
59.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3As2Cl
Nd
3.00 · 50.0%
As
2.00 · 33.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.6509
eV/atom
Corrected total energy
-34.7755
eV
Raw total energy
-34.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
2.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Nd6As5Cl Nd2AsCl2 Nd

Computed at

2025-04-13 15:33:57

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: agm040971301).

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 agm040971301
data_agm040971301
_cell_length_a     7.37490
_cell_length_b     7.37490
_cell_length_c     7.37490
_cell_angle_alpha  146.50246
_cell_angle_beta   132.39600
_cell_angle_gamma  59.45863
_cell_volume       162.03940
_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
  Nd1 Nd 0.31856 0.81856 0.50000 1.00000
  Nd2 Nd 0.68144 0.18144 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  As1 As 0.83739 0.83739 0.00000 1.00000
  As2 As 0.16261 0.16261 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Get direct link