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Sr5Ca6Nd

Alexandria ALEX

Alex-ID: agm006134471 · Space group: Immm (#71)

Basic Information

Formula
Sr5Ca6Nd
Alex-ID
agm006134471
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
553.69
ų
Cell a
5.8242
Å
Cell b
10.9853
Å
Cell c
10.6559
Å
α angle
121.03
°
β angle
105.87
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Ca6Nd
Sr
5.00 · 41.7%
Ca
6.00 · 50.0%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
0.0603
eV/atom
Corrected total energy
-24.5083
eV
Raw total energy
-24.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.9021
Total magnetisation
1.5535
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Sr Ca Nd

Computed at

2023-08-20 06:10:57.018294

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: agm006134471).

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 agm006134471
data_agm006134471
_cell_length_a     5.82423
_cell_length_b     10.98525
_cell_length_c     10.65586
_cell_angle_alpha  121.03147
_cell_angle_beta   105.86595
_cell_angle_gamma  89.98890
_cell_volume       553.68936
_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 0.66569 0.16569 0.33139 1.00000
  Sr2 Sr 0.33562 0.33562 0.67125 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66438 0.66438 0.32875 1.00000
  Sr5 Sr 0.33431 0.83431 0.66861 1.00000
  Ca1 Ca 0.83790 0.59532 0.67576 1.00000
  Ca2 Ca 0.83786 0.08044 0.67576 1.00000
  Ca3 Ca 0.49996 0.76364 1.00000 1.00000
  Ca4 Ca 0.50004 0.23636 0.00000 1.00000
  Ca5 Ca 0.16214 0.91956 0.32424 1.00000
  Ca6 Ca 0.16210 0.40468 0.32424 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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