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Sm3HgSeBr

Alexandria ALEX

Alex-ID: agm005032136 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm3HgSeBr
Alex-ID
agm005032136
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.61
ų
Cell a
4.1290
Å
Cell b
7.9606
Å
Cell c
11.4571
Å
α angle
112.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HgSeBr
Sm
6.00 · 50.0%
Hg
2.00 · 16.7%
Se
2.00 · 16.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-1.0778
eV/atom
Corrected total energy
-52.3234
eV
Raw total energy
-52.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.2945
Total magnetisation
0.2496
μB

Additional Information

Prototype ID

ABCD3_417_spg11

Decomposition

Sm2Hg Sm2SeBr2 Sm5HgSe4 SmHg

Computed at

2022-07-07 07:04:45.502608

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: agm005032136).

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 agm005032136
data_agm005032136
_cell_length_a     4.12895
_cell_length_b     7.96063
_cell_length_c     11.45708
_cell_angle_alpha  112.22315
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.61015
_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 0.75000 0.97681 0.13912 1.00000
  Sm2 Sm 0.25000 0.02319 0.86088 1.00000
  Sm3 Sm 0.25000 0.70603 0.50926 1.00000
  Sm4 Sm 0.75000 0.29397 0.49074 1.00000
  Sm5 Sm 0.75000 0.48604 0.16489 1.00000
  Sm6 Sm 0.25000 0.51396 0.83511 1.00000
  Hg1 Hg 0.25000 0.29601 0.28400 1.00000
  Hg2 Hg 0.75000 0.70399 0.71600 1.00000
  Se1 Se 0.25000 0.70507 0.10417 1.00000
  Se2 Se 0.75000 0.29493 0.89583 1.00000
  Br1 Br 0.25000 0.14388 0.62087 1.00000
  Br2 Br 0.75000 0.85612 0.37913 1.00000
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