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CeNd3InOs

Alexandria ALEX

Alex-ID: agm021293565 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CeNd3InOs
Alex-ID
agm021293565
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.38
ų
Cell a
9.1147
Å
Cell b
9.1147
Å
Cell c
9.1147
Å
α angle
141.18
°
β angle
132.00
°
γ angle
63.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3InOs
Ce
2.00 · 16.7%
Nd
6.00 · 50.0%
In
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-71.7291
eV
Raw total energy
-71.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.7979
Total magnetisation
0.5099
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

CeNd3InOs

Computed at

2025-03-29 07:55:07

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: agm021293565).

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 agm021293565
data_agm021293565
_cell_length_a     9.11470
_cell_length_b     9.11470
_cell_length_c     9.11470
_cell_angle_alpha  141.18085
_cell_angle_beta   132.00156
_cell_angle_gamma  63.36666
_cell_volume       348.38045
_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 0.80723 0.50000 0.30723 1.00000
  Ce2 Ce 0.19277 0.50000 0.69277 1.00000
  Nd1 Nd 0.31964 0.31964 0.00000 1.00000
  Nd2 Nd 0.86486 0.11813 0.74672 1.00000
  Nd3 Nd 0.37141 0.11813 0.25328 1.00000
  Nd4 Nd 0.62859 0.88187 0.74672 1.00000
  Nd5 Nd 0.13514 0.88187 0.25328 1.00000
  Nd6 Nd 0.68036 0.68036 0.00000 1.00000
  In1 In 0.80331 0.30331 0.50000 1.00000
  In2 In 0.19669 0.69669 0.50000 1.00000
  Os1 Os 0.50000 0.25603 0.75603 1.00000
  Os2 Os 0.50000 0.74397 0.24397 1.00000
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