Navigation

HEAS Data Platform · Materials Science Database

Ce7Nd3Os4

Alexandria ALEX

Alex-ID: agm010071990 · Space group: C2/m (#12)

Basic Information

Formula
Ce7Nd3Os4
Alex-ID
agm010071990
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.31
ų
Cell a
8.9094
Å
Cell b
8.9094
Å
Cell c
10.8784
Å
α angle
51.59
°
β angle
51.59
°
γ angle
32.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Nd3Os4
Ce
7.00 · 50.0%
Nd
3.00 · 21.4%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.0786
eV/atom
Corrected total energy
-101.8731
eV
Raw total energy
-101.8731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ce4Os3 CeNd2Os Ce7Os3

Computed at

2024-03-24 12:29:14.420885

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: agm010071990).

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 agm010071990
data_agm010071990
_cell_length_a     8.90936
_cell_length_b     8.90936
_cell_length_c     10.87835
_cell_angle_alpha  51.58558
_cell_angle_beta   51.58558
_cell_angle_gamma  32.12900
_cell_volume       350.31378
_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
  Ce1 Ce 0.68722 0.68722 0.46529 1.00000
  Ce2 Ce 0.52476 0.52476 0.20304 1.00000
  Ce3 Ce 0.16136 0.16136 0.07223 1.00000
  Ce4 Ce 0.31278 0.31278 0.53471 1.00000
  Ce5 Ce 0.83864 0.83864 0.92777 1.00000
  Ce6 Ce 0.00000 0.00000 0.00000 1.00000
  Ce7 Ce 0.47524 0.47524 0.79696 1.00000
  Nd1 Nd 0.69613 0.69613 0.79088 1.00000
  Nd2 Nd 0.30387 0.30387 0.20912 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.33862 0.33862 0.74523 1.00000
  Os2 Os 0.66138 0.66138 0.25477 1.00000
  Os3 Os 0.09567 0.09567 0.68044 1.00000
  Os4 Os 0.90433 0.90433 0.31956 1.00000
Get direct link