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Sm3As2Br

Alexandria ALEX

Alex-ID: agm005802390 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3As2Br
Alex-ID
agm005802390
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.87
ų
Cell a
4.2251
Å
Cell b
7.8932
Å
Cell c
11.7286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3As2Br
Sm
6.00 · 50.0%
As
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3655
eV/atom
Formation energy
-1.1355
eV/atom
Corrected total energy
-63.9107
eV
Raw total energy
-63.9107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.1500
Total magnetisation
2.7992
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

Sm6As5Br Sm2AsBr2 Sm

Computed at

2023-08-07 04:42:05.703657

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: agm005802390).

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 agm005802390
data_agm005802390
_cell_length_a     4.22513
_cell_length_b     7.89315
_cell_length_c     11.72858
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00001
_cell_angle_gamma  105.52422
_cell_volume       376.87395
_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 0.63191 0.26382 0.00885 1.00000
  Sm2 Sm 0.98820 0.97640 0.75000 1.00000
  Sm3 Sm 0.63191 0.26382 0.49115 1.00000
  Sm4 Sm 0.01180 0.02360 0.25000 1.00000
  Sm5 Sm 0.36809 0.73618 0.99115 1.00000
  Sm6 Sm 0.36809 0.73618 0.50885 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.64331 0.28662 0.25000 1.00000
  As4 As 0.35669 0.71338 0.75000 1.00000
  Br1 Br 0.36194 0.72388 0.25000 1.00000
  Br2 Br 0.63806 0.27612 0.75000 1.00000
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