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Sm4HgBr5

Alexandria ALEX

Alex-ID: agm003658367 · Space group: C2/m (#12)

Basic Information

Formula
Sm4HgBr5
Alex-ID
agm003658367
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.83
ų
Cell a
4.0899
Å
Cell b
8.8901
Å
Cell c
9.4590
Å
α angle
101.40
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4HgBr5
Sm
4.00 · 40.0%
Hg
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-1.3063
eV/atom
Corrected total energy
-40.6827
eV
Raw total energy
-40.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Sm2Hg SmHg SmBr2

Computed at

2022-04-06 05:14:46.819662

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: agm003658367).

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 agm003658367
data_agm003658367
_cell_length_a     4.08986
_cell_length_b     8.89009
_cell_length_c     9.45899
_cell_angle_alpha  101.40172
_cell_angle_beta   102.48531
_cell_angle_gamma  90.00000
_cell_volume       328.83356
_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 0.66297 0.07445 0.32595 1.00000
  Sm2 Sm 0.00286 0.24177 0.00572 1.00000
  Sm3 Sm 0.33703 0.92555 0.67405 1.00000
  Sm4 Sm 0.99714 0.75823 0.99428 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.16799 0.32223 0.33598 1.00000
  Br2 Br 0.16970 0.82592 0.33940 1.00000
  Br3 Br 0.83030 0.17408 0.66060 1.00000
  Br4 Br 0.50000 0.50000 0.00000 1.00000
  Br5 Br 0.83201 0.67777 0.66402 1.00000
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