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Nd2(SnH3)3

Alexandria ALEX

Alex-ID: agm006192191 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd2(SnH3)3
Alex-ID
agm006192191
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
209.64
ų
Cell a
6.2367
Å
Cell b
6.2366
Å
Cell c
6.2237
Å
α angle
89.99
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(SnH3)3
Nd
2.00 · 14.3%
Sn
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4139
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-50.3200
eV
Raw total energy
-50.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_308_spg164

Decomposition

SnH2 NdH3 Sn

Computed at

2024-02-02 11:11:06

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: agm006192191).

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 agm006192191
data_agm006192191
_cell_length_a     6.23668
_cell_length_b     6.23657
_cell_length_c     6.22375
_cell_angle_alpha  89.98594
_cell_angle_beta   89.99205
_cell_angle_gamma  120.00070
_cell_volume       209.64222
_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
  Nd1 Nd 0.33344 0.66679 0.75245 1.00000
  Nd2 Nd 0.66656 0.33321 0.24755 1.00000
  Sn1 Sn 0.33313 0.66643 0.24712 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.66687 0.33357 0.75288 1.00000
  H1 H 0.86856 0.73713 0.19445 1.00000
  H2 H 0.86863 0.13135 0.19452 1.00000
  H3 H 0.50000 1.00000 0.00000 1.00000
  H4 H 0.13137 0.86865 0.80548 1.00000
  H5 H 0.73736 0.86869 0.80545 1.00000
  H6 H 0.26264 0.13131 0.19455 1.00000
  H7 H 0.13144 0.26287 0.80555 1.00000
  H8 H 1.00000 0.50000 1.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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