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Sr2Nd2In3

Alexandria ALEX

Alex-ID: agm011369201 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Nd2In3
Alex-ID
agm011369201
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.48
ų
Cell a
15.4254
Å
Cell b
15.4254
Å
Cell c
15.4254
Å
α angle
165.29
°
β angle
165.29
°
γ angle
20.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd2In3
Sr
2.00 · 28.6%
Nd
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-23.8758
eV
Raw total energy
-23.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

NdIn Sr28In11 SrIn

Computed at

2025-04-19 08:43:55

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: agm011369201).

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 agm011369201
data_agm011369201
_cell_length_a     15.42540
_cell_length_b     15.42540
_cell_length_c     15.42540
_cell_angle_alpha  165.29475
_cell_angle_beta   165.29475
_cell_angle_gamma  20.85426
_cell_volume       236.47865
_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 0.80580 0.80580 0.00000 1.00000
  Sr2 Sr 0.19420 0.19420 0.00000 1.00000
  Nd1 Nd 0.93678 0.93678 0.00000 1.00000
  Nd2 Nd 0.06322 0.06322 0.00000 1.00000
  In1 In 0.62427 0.62427 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.37573 0.37573 0.00000 1.00000
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