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Sr5(NdH)2

Alexandria ALEX

Alex-ID: agm007123700 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(NdH)2
Alex-ID
agm007123700
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.02
ų
Cell a
6.4032
Å
Cell b
6.4032
Å
Cell c
10.0577
Å
α angle
109.75
°
β angle
109.75
°
γ angle
59.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(NdH)2
Sr
5.00 · 55.6%
Nd
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-24.8531
eV
Raw total energy
-24.8531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
9.1360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_213_spg12

Decomposition

NdH2 Sr Nd

Computed at

2024-07-09 22:09:46.772695

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: agm007123700).

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 agm007123700
data_agm007123700
_cell_length_a     6.40324
_cell_length_b     6.40324
_cell_length_c     10.05774
_cell_angle_alpha  109.75116
_cell_angle_beta   109.75116
_cell_angle_gamma  59.08786
_cell_volume       326.02225
_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 0.42161 0.42161 0.76384 1.00000
  Sr2 Sr 0.57839 0.57839 0.23616 1.00000
  Sr3 Sr 0.14368 0.14368 0.92476 1.00000
  Sr4 Sr 0.85632 0.85632 0.07524 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.29564 0.29564 0.34776 1.00000
  Nd2 Nd 0.70436 0.70436 0.65224 1.00000
  H1 H 0.34018 0.34018 0.14361 1.00000
  H2 H 0.65982 0.65982 0.85639 1.00000
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