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Sr(CaNd)2

Alexandria ALEX

Alex-ID: agm036616671 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(CaNd)2
Alex-ID
agm036616671
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.49
ų
Cell a
3.8642
Å
Cell b
3.8642
Å
Cell c
14.0324
Å
α angle
82.05
°
β angle
97.95
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CaNd)2
Sr
1.00 · 20.0%
Ca
2.00 · 40.0%
Nd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-15.0359
eV
Raw total energy
-15.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
6.7550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Sr Ca Nd

Computed at

2025-04-16 12:52:49

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: agm036616671).

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 agm036616671
data_agm036616671
_cell_length_a     3.86422
_cell_length_b     3.86422
_cell_length_c     14.03240
_cell_angle_alpha  82.05480
_cell_angle_beta   97.94520
_cell_angle_gamma  89.95532
_cell_volume       205.48845
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.38890 0.61110 0.77785 1.00000
  Ca2 Ca 0.61110 0.38890 0.22215 1.00000
  Nd1 Nd 0.20732 0.79268 0.41553 1.00000
  Nd2 Nd 0.79268 0.20732 0.58447 1.00000
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