Navigation

HEAS Data Platform · Materials Science Database

Nd3Zr2Os7

Alexandria ALEX

Alex-ID: agm024686616 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Zr2Os7
Alex-ID
agm024686616
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.56
ų
Cell a
9.1244
Å
Cell b
9.1244
Å
Cell c
9.1244
Å
α angle
36.16
°
β angle
36.16
°
γ angle
36.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zr2Os7
Nd
3.00 · 25.0%
Zr
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-111.2494
eV
Raw total energy
-111.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_78_spg166

Decomposition

Nd5Os2 ZrOs2 NdOs2

Computed at

2025-05-17 18:02:36

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: agm024686616).

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 agm024686616
data_agm024686616
_cell_length_a     9.12436
_cell_length_b     9.12436
_cell_length_c     9.12436
_cell_angle_alpha  36.15527
_cell_angle_beta   36.15527
_cell_angle_gamma  36.15527
_cell_volume       236.55861
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14098 0.14098 0.14098 1.00000
  Nd3 Nd 0.85902 0.85902 0.85902 1.00000
  Zr1 Zr 0.33814 0.33814 0.33814 1.00000
  Zr2 Zr 0.66186 0.66186 0.66186 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07586 0.59275 0.59275 1.00000
  Os3 Os 0.59275 0.59275 0.07586 1.00000
  Os4 Os 0.59275 0.07586 0.59275 1.00000
  Os5 Os 0.92414 0.40725 0.40725 1.00000
  Os6 Os 0.40725 0.92414 0.40725 1.00000
  Os7 Os 0.40725 0.40725 0.92414 1.00000
Get direct link