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Nd3Cu2Os

Alexandria ALEX

Alex-ID: agm017272028 · Space group: C2/c (#15)

Basic Information

Formula
Nd3Cu2Os
Alex-ID
agm017272028
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.78
ų
Cell a
7.2446
Å
Cell b
7.2446
Å
Cell c
5.9793
Å
α angle
74.02
°
β angle
105.98
°
γ angle
83.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Cu2Os
Nd
6.00 · 50.0%
Cu
4.00 · 33.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.1337
eV/atom
Corrected total energy
-69.3383
eV
Raw total energy
-69.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
9.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1895_spg15

Decomposition

Nd5Os2 NdCu2 NdOs2

Computed at

2025-04-15 05:04:52

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: agm017272028).

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 agm017272028
data_agm017272028
_cell_length_a     7.24462
_cell_length_b     7.24462
_cell_length_c     5.97933
_cell_angle_alpha  74.02021
_cell_angle_beta   105.97979
_cell_angle_gamma  83.38550
_cell_volume       283.77804
_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 0.09961 0.09961 0.25000 1.00000
  Nd2 Nd 0.44278 0.78604 0.92683 1.00000
  Nd3 Nd 0.78604 0.44278 0.57317 1.00000
  Nd4 Nd 0.55722 0.21396 0.07317 1.00000
  Nd5 Nd 0.21396 0.55722 0.42683 1.00000
  Nd6 Nd 0.90039 0.90039 0.75000 1.00000
  Cu1 Cu 0.48031 0.15466 0.56591 1.00000
  Cu2 Cu 0.15466 0.48031 0.93409 1.00000
  Cu3 Cu 0.51969 0.84534 0.43409 1.00000
  Cu4 Cu 0.84534 0.51969 0.06591 1.00000
  Os1 Os 0.82046 0.82046 0.25000 1.00000
  Os2 Os 0.17954 0.17954 0.75000 1.00000
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