Navigation

HEAS Data Platform · Materials Science Database

Nd4GaPI2

Alexandria ALEX

Alex-ID: agm004836645 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Nd4GaPI2
Alex-ID
agm004836645
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.48
ų
Cell a
4.3031
Å
Cell b
7.4214
Å
Cell c
8.1170
Å
α angle
108.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4GaPI2
Nd
4.00 · 50.0%
Ga
1.00 · 12.5%
P
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-1.0658
eV/atom
Corrected total energy
-39.1557
eV
Raw total energy
-39.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.6920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Nd5Ga3 NdGa Nd3GaI3 Nd2PI

Computed at

2022-07-19 08:35:42.128847

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: agm004836645).

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 agm004836645
data_agm004836645
_cell_length_a     4.30305
_cell_length_b     7.42137
_cell_length_c     8.11696
_cell_angle_alpha  108.03222
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.47973
_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 0.50000 0.23872 0.20072 1.00000
  Nd2 Nd 0.50000 0.76128 0.79928 1.00000
  Nd3 Nd 0.00000 0.27364 0.80593 1.00000
  Nd4 Nd 0.00000 0.72636 0.19407 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
Get direct link