Navigation

HEAS Data Platform · Materials Science Database

Nd3InAs

Alexandria ALEX

Alex-ID: agm005861998 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Nd3InAs
Alex-ID
agm005861998
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
310.70
ų
Cell a
4.7417
Å
Cell b
7.1084
Å
Cell c
9.2179
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3InAs
Nd
6.00 · 60.0%
In
2.00 · 20.0%
As
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.7206
eV/atom
Corrected total energy
-50.6789
eV
Raw total energy
-50.6789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5520_spg59

Decomposition

Nd2In NdAs

Computed at

2023-07-02 20:37:35.032132

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: agm005861998).

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 agm005861998
data_agm005861998
_cell_length_a     4.74168
_cell_length_b     7.10843
_cell_length_c     9.21793
_cell_angle_alpha  90.08461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.69780
_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 0.25000 0.00532 0.32985 1.00000
  Nd2 Nd 0.25000 0.49401 0.33016 1.00000
  Nd3 Nd 0.25000 0.25090 0.92850 1.00000
  Nd4 Nd 0.75000 0.99468 0.67015 1.00000
  Nd5 Nd 0.75000 0.74910 0.07150 1.00000
  Nd6 Nd 0.75000 0.50599 0.66984 1.00000
  In1 In 0.75000 0.24924 0.14966 1.00000
  In2 In 0.25000 0.75076 0.85034 1.00000
  As1 As 0.75000 0.74997 0.39794 1.00000
  As2 As 0.25000 0.25003 0.60206 1.00000
Get direct link