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Sr2Nd2Bi2H

Alexandria ALEX

Alex-ID: agm006445902 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Nd2Bi2H
Alex-ID
agm006445902
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.09
ų
Cell a
9.8040
Å
Cell b
9.8040
Å
Cell c
9.8040
Å
α angle
151.28
°
β angle
151.28
°
γ angle
41.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd2Bi2H
Sr
2.00 · 28.6%
Nd
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.7587
eV/atom
Corrected total energy
-29.2361
eV
Raw total energy
-29.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2714
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2D2_553_spg69

Decomposition

Nd5Bi3 Sr5Bi3 NdH2 Nd

Computed at

2024-03-02 12:37:45.237017

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: agm006445902).

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 agm006445902
data_agm006445902
_cell_length_a     9.80400
_cell_length_b     9.80400
_cell_length_c     9.80400
_cell_angle_alpha  151.28282
_cell_angle_beta   151.28282
_cell_angle_gamma  41.06156
_cell_volume       217.08875
_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 0.17596 0.17596 0.00000 1.00000
  Sr2 Sr 0.82404 0.82404 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.36714 0.36714 0.00000 1.00000
  Bi2 Bi 0.63286 0.63286 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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