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NdH3Se5

Alexandria ALEX

Alex-ID: agm072520175 · Space group: P1 (#1)

Basic Information

Formula
NdH3Se5
Alex-ID
agm072520175
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.85
ų
Cell a
4.3881
Å
Cell b
4.8356
Å
Cell c
11.6457
Å
α angle
103.01
°
β angle
97.75
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH3Se5
Nd
1.00 · 11.1%
H
3.00 · 33.3%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.4868
eV/atom
Corrected total energy
-36.3255
eV
Raw total energy
-36.3255
eV

Electronic Structure

Indirect band gap
1.3936
eV
Direct band gap
1.5870
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1442_spg1

Decomposition

NdSe2 H2Se Se

Computed at

2024-09-24 11:20:16.113039

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: agm072520175).

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 agm072520175
data_agm072520175
_cell_length_a     4.38813
_cell_length_b     4.83562
_cell_length_c     11.64569
_cell_angle_alpha  103.01196
_cell_angle_beta   97.75466
_cell_angle_gamma  107.66592
_cell_volume       223.84848
_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 0.92015 0.18781 0.03060 1.00000
  H1 H 0.19658 0.07246 0.33297 1.00000
  H2 H 0.18616 0.49050 0.74010 1.00000
  H3 H 0.29430 0.75598 0.52941 1.00000
  Se1 Se 0.60778 0.64084 0.09600 1.00000
  Se2 Se 0.33348 0.14580 0.85478 1.00000
  Se3 Se 0.43511 0.74482 0.41621 1.00000
  Se4 Se 0.00975 0.27788 0.30606 1.00000
  Se5 Se 0.01668 0.68391 0.69388 1.00000
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