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Nd4OsRhCl2

Alexandria ALEX

Alex-ID: agm004846876 · Space group: P2/m (#10)

Basic Information

Formula
Nd4OsRhCl2
Alex-ID
agm004846876
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.47
ų
Cell a
4.0793
Å
Cell b
7.0720
Å
Cell c
7.9619
Å
α angle
107.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4OsRhCl2
Nd
4.00 · 50.0%
Os
1.00 · 12.5%
Rh
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.1133
eV/atom
Corrected total energy
-49.0850
eV
Raw total energy
-49.0850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Nd5Rh3 Nd2Os2Cl Nd3OsCl3 Nd7Rh3

Computed at

2022-07-13 13:23:07.631809

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: agm004846876).

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 agm004846876
data_agm004846876
_cell_length_a     4.07926
_cell_length_b     7.07197
_cell_length_c     7.96186
_cell_angle_alpha  107.15458
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.46852
_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 0.24063 0.20485 1.00000
  Nd2 Nd 0.50000 0.75937 0.79515 1.00000
  Nd3 Nd 0.00000 0.26808 0.79211 1.00000
  Nd4 Nd 0.00000 0.73192 0.20789 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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