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Nd4ZnOs

Alexandria ALEX

Alex-ID: agm003751613 · Space group: C2/c (#15)

Basic Information

Formula
Nd4ZnOs
Alex-ID
agm003751613
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
344.84
ų
Cell a
6.2663
Å
Cell b
8.4054
Å
Cell c
8.1618
Å
α angle
114.05
°
β angle
103.88
°
γ angle
106.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ZnOs
Nd
8.00 · 66.7%
Zn
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.1343
eV/atom
Corrected total energy
-64.8060
eV
Raw total energy
-64.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
13.1534
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Nd4Zn3 Nd3Os Nd5Os2

Computed at

2022-04-19 11:34:24.309121

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: agm003751613).

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 agm003751613
data_agm003751613
_cell_length_a     6.26631
_cell_length_b     8.40539
_cell_length_c     8.16178
_cell_angle_alpha  114.05425
_cell_angle_beta   103.88199
_cell_angle_gamma  106.23470
_cell_volume       344.83760
_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 0.04309 0.21478 0.85875 1.00000
  Nd2 Nd 0.78213 0.70769 0.64606 1.00000
  Nd3 Nd 0.31566 0.64397 0.85875 1.00000
  Nd4 Nd 0.36394 0.93838 0.64606 1.00000
  Nd5 Nd 0.63606 0.06162 0.35394 1.00000
  Nd6 Nd 0.68434 0.35603 0.14125 1.00000
  Nd7 Nd 0.21787 0.29231 0.35394 1.00000
  Nd8 Nd 0.95691 0.78522 0.14125 1.00000
  Zn1 Zn 0.37415 0.62415 0.24831 1.00000
  Zn2 Zn 0.62585 0.37585 0.75169 1.00000
  Os1 Os 0.25004 0.00004 0.00008 1.00000
  Os2 Os 0.74996 0.99996 0.99992 1.00000
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