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SrNbH

Alexandria ALEX

Alex-ID: agm003079880 · Space group: Pnma (#62)

Basic Information

Formula
SrNbH
Alex-ID
agm003079880
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
238.36
ų
Cell a
6.1612
Å
Cell b
3.1005
Å
Cell c
12.4779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNbH
Sr
4.00 · 33.3%
Nb
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6218
eV/atom
Formation energy
0.3047
eV/atom
Corrected total energy
-56.3397
eV
Raw total energy
-56.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.5324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8924_spg62

Decomposition

Sr Nb SrH2

Computed at

2023-03-26 00:06:41.907796

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: agm003079880).

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 agm003079880
data_agm003079880
_cell_length_a     6.16122
_cell_length_b     3.10045
_cell_length_c     12.47793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.36083
_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 0.86818 0.25000 0.34082 1.00000
  Sr2 Sr 0.63182 0.75000 0.84082 1.00000
  Sr3 Sr 0.13182 0.75000 0.65918 1.00000
  Sr4 Sr 0.36818 0.25000 0.15918 1.00000
  Nb1 Nb 0.36104 0.25000 0.44056 1.00000
  Nb2 Nb 0.13896 0.75000 0.94056 1.00000
  Nb3 Nb 0.63896 0.75000 0.55944 1.00000
  Nb4 Nb 0.86104 0.25000 0.05944 1.00000
  H1 H 0.27251 0.25000 0.84168 1.00000
  H2 H 0.22749 0.75000 0.34168 1.00000
  H3 H 0.72749 0.75000 0.15832 1.00000
  H4 H 0.77251 0.25000 0.65832 1.00000
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