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NdSmHSe

Alexandria ALEX

Alex-ID: agm005191367 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdSmHSe
Alex-ID
agm005191367
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.73
ų
Cell a
4.0025
Å
Cell b
4.0025
Å
Cell c
13.5137
Å
α angle
81.48
°
β angle
81.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmHSe
Nd
2.00 · 25.0%
Sm
2.00 · 25.0%
H
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-1.1543
eV/atom
Corrected total energy
-41.6871
eV
Raw total energy
-41.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.4057
Total magnetisation
0.0808
μB

Additional Information

Prototype ID

ABCD_20_spg166

Decomposition

Nd3Sm5 SmH2 Nd Nd4SmSe5

Computed at

2022-07-10 12:54:37.777194

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: agm005191367).

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 agm005191367
data_agm005191367
_cell_length_a     4.00252
_cell_length_b     4.00252
_cell_length_c     13.51365
_cell_angle_alpha  81.48363
_cell_angle_beta   81.48363
_cell_angle_gamma  60.00000
_cell_volume       184.72552
_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 0.61883 0.61883 0.14352 1.00000
  Nd2 Nd 0.38117 0.38117 0.85648 1.00000
  Sm1 Sm 0.21132 0.21132 0.36603 1.00000
  Sm2 Sm 0.78868 0.78868 0.63397 1.00000
  H1 H 0.73057 0.73057 0.80830 1.00000
  H2 H 0.26943 0.26943 0.19170 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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