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SrNdNi

Alexandria ALEX

Alex-ID: agm005685616 · Space group: Cmcm (#63)

Basic Information

Formula
SrNdNi
Alex-ID
agm005685616
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
191.39
ų
Cell a
4.1470
Å
Cell b
3.9540
Å
Cell c
11.8376
Å
α angle
99.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdNi
Sr
2.00 · 33.3%
Nd
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.1717
eV/atom
Corrected total energy
-25.5220
eV
Raw total energy
-25.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7838_spg11

Decomposition

NdNi Sr

Computed at

2023-06-17 23:56:08.337411

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: agm005685616).

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 agm005685616
data_agm005685616
_cell_length_a     4.14698
_cell_length_b     3.95400
_cell_length_c     11.83760
_cell_angle_alpha  99.59735
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.38637
_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
  Sr1 Sr 0.75000 0.31898 0.63838 1.00000
  Sr2 Sr 0.25000 0.68102 0.36162 1.00000
  Nd1 Nd 0.25000 0.93737 0.87509 1.00000
  Nd2 Nd 0.75000 0.06263 0.12491 1.00000
  Ni1 Ni 0.25000 0.53247 0.06505 1.00000
  Ni2 Ni 0.75000 0.46753 0.93495 1.00000
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