Navigation

HEAS Data Platform · Materials Science Database

Nd4NiOs2

Alexandria ALEX

Alex-ID: agm012086232 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Nd4NiOs2
Alex-ID
agm012086232
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
735.32
ų
Cell a
4.3004
Å
Cell b
12.2103
Å
Cell c
14.0037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4NiOs2
Nd
16.00 · 57.1%
Ni
4.00 · 14.3%
Os
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.0346
eV/atom
Corrected total energy
-190.3003
eV
Raw total energy
-190.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
21.5099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

Nd5Os2 NdNi NdOs2

Computed at

2024-07-19 03:14:32.470557

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: agm012086232).

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 agm012086232
data_agm012086232
_cell_length_a     4.30040
_cell_length_b     12.21030
_cell_length_c     14.00370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       735.32175
_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 0.52332 0.59731 1.00000
  Nd2 Nd 0.75000 0.47668 0.40269 1.00000
  Nd3 Nd 0.25000 0.02332 0.90269 1.00000
  Nd4 Nd 0.75000 0.97668 0.09731 1.00000
  Nd5 Nd 0.25000 0.53229 0.19326 1.00000
  Nd6 Nd 0.75000 0.46771 0.80674 1.00000
  Nd7 Nd 0.25000 0.03229 0.30674 1.00000
  Nd8 Nd 0.75000 0.96771 0.69326 1.00000
  Nd9 Nd 0.25000 0.78710 0.53852 1.00000
  Nd10 Nd 0.75000 0.21290 0.46148 1.00000
  Nd11 Nd 0.25000 0.28710 0.96148 1.00000
  Nd12 Nd 0.75000 0.71290 0.03852 1.00000
  Nd13 Nd 0.75000 0.76840 0.31816 1.00000
  Nd14 Nd 0.25000 0.23160 0.68184 1.00000
  Nd15 Nd 0.75000 0.26840 0.18184 1.00000
  Nd16 Nd 0.25000 0.73160 0.81816 1.00000
  Ni1 Ni 0.75000 0.20762 0.81874 1.00000
  Ni2 Ni 0.25000 0.79238 0.18126 1.00000
  Ni3 Ni 0.75000 0.70762 0.68126 1.00000
  Ni4 Ni 0.25000 0.29238 0.31874 1.00000
  Os1 Os 0.25000 0.62744 0.38601 1.00000
  Os2 Os 0.75000 0.37256 0.61399 1.00000
  Os3 Os 0.25000 0.12744 0.11399 1.00000
  Os4 Os 0.75000 0.87256 0.88601 1.00000
  Os5 Os 0.75000 0.97106 0.47141 1.00000
  Os6 Os 0.25000 0.02894 0.52859 1.00000
  Os7 Os 0.75000 0.47106 0.02859 1.00000
  Os8 Os 0.25000 0.52894 0.97141 1.00000
Get direct link