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Sm8HIr3Br4

Alexandria ALEX

Alex-ID: agm004714898 · Space group: R-3m (#166)

Basic Information

Formula
Sm8HIr3Br4
Alex-ID
agm004714898
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
439.88
ų
Cell a
8.1168
Å
Cell b
9.0199
Å
Cell c
8.1160
Å
α angle
116.70
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8HIr3Br4
Sm
8.00 · 50.0%
H
1.00 · 6.3%
Ir
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.9991
eV/atom
Corrected total energy
-90.2885
eV
Raw total energy
-90.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.2750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Sm7Ir3 Sm3IrBr3 SmHBr Sm5Ir3

Computed at

2023-02-04 00:37:51.661095

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: agm004714898).

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 agm004714898
data_agm004714898
_cell_length_a     8.11681
_cell_length_b     9.01991
_cell_length_c     8.11603
_cell_angle_alpha  116.70286
_cell_angle_beta   120.00320
_cell_angle_gamma  90.00000
_cell_volume       439.87642
_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 0.23119 0.69372 0.96244 1.00000
  Sm2 Sm 0.23146 0.69400 0.46291 1.00000
  Sm3 Sm 0.26800 0.30383 0.53600 1.00000
  Sm4 Sm 0.73124 0.69372 0.96244 1.00000
  Sm5 Sm 0.26876 0.30628 0.03756 1.00000
  Sm6 Sm 0.73200 0.69617 0.46400 1.00000
  Sm7 Sm 0.76854 0.30600 0.53709 1.00000
  Sm8 Sm 0.76881 0.30628 0.03756 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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