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Sm4ScH10

Alexandria ALEX

Alex-ID: agm006495293 · Space group: I4/m (#87)

Basic Information

Formula
Sm4ScH10
Alex-ID
agm006495293
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
180.76
ų
Cell a
6.4316
Å
Cell b
6.4316
Å
Cell c
6.4316
Å
α angle
99.55
°
β angle
99.55
°
γ angle
131.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ScH10
Sm
4.00 · 26.7%
Sc
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.7319
eV/atom
Corrected total energy
-68.6016
eV
Raw total energy
-68.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

ScH2 SmH2

Computed at

2024-05-11 08:48:53.582048

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: agm006495293).

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 agm006495293
data_agm006495293
_cell_length_a     6.43161
_cell_length_b     6.43161
_cell_length_c     6.43161
_cell_angle_alpha  99.54678
_cell_angle_beta   99.54678
_cell_angle_gamma  131.93556
_cell_volume       180.75601
_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
  Sm1 Sm 0.20275 0.60287 0.80562 1.00000
  Sm2 Sm 0.39713 0.20275 0.59988 1.00000
  Sm3 Sm 0.60287 0.79725 0.40012 1.00000
  Sm4 Sm 0.79725 0.39713 0.19438 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.42532 0.32897 0.28139 1.00000
  H3 H 0.67103 0.95242 0.09634 1.00000
  H4 H 0.85607 0.57468 0.90366 1.00000
  H5 H 0.04758 0.14393 0.71861 1.00000
  H6 H 0.57468 0.67103 0.71861 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.95242 0.85607 0.28139 1.00000
  H9 H 0.14393 0.42532 0.09634 1.00000
  H10 H 0.32897 0.04758 0.90366 1.00000
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