Navigation

HEAS Data Platform · Materials Science Database

SrMgSbH

Alexandria ALEX

Alex-ID: agm007098577 · Space group: P6_3mc (#186)

Basic Information

Formula
SrMgSbH
Alex-ID
agm007098577
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
206.94
ų
Cell a
4.6781
Å
Cell b
4.6781
Å
Cell c
10.9189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgSbH
Sr
2.00 · 25.0%
Mg
2.00 · 25.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.6967
eV/atom
Corrected total energy
-26.8663
eV
Raw total energy
-26.8663
eV

Electronic Structure

Indirect band gap
1.3704
eV
Direct band gap
2.0425
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_65_spg186

Decomposition

SrMgSbH

Computed at

2024-09-26 07:42:43.480402

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: agm007098577).

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 agm007098577
data_agm007098577
_cell_length_a     4.67812
_cell_length_b     4.67812
_cell_length_c     10.91887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.94341
_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
  Sr1 Sr 0.33333 0.66667 0.92413 1.00000
  Sr2 Sr 0.66667 0.33333 0.42413 1.00000
  Mg1 Mg 0.00000 0.00000 0.16162 1.00000
  Mg2 Mg 0.00000 0.00000 0.66162 1.00000
  Sb1 Sb 0.66667 0.33333 0.73876 1.00000
  Sb2 Sb 0.33333 0.66667 0.23876 1.00000
  H1 H 0.00000 0.00000 0.48779 1.00000
  H2 H 0.00000 0.00000 0.98779 1.00000
Get direct link