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Sm6As3P2Br

Alexandria ALEX

Alex-ID: agm004597465 · Space group: C2/m (#12)

Basic Information

Formula
Sm6As3P2Br
Alex-ID
agm004597465
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.14
ų
Cell a
4.1744
Å
Cell b
8.4049
Å
Cell c
9.3322
Å
α angle
102.52
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6As3P2Br
Sm
6.00 · 50.0%
As
3.00 · 25.0%
P
2.00 · 16.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.5329
eV/atom
Corrected total energy
-73.1769
eV
Raw total energy
-73.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
4.1247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Sm6As5Br Sm6P5Br

Computed at

2022-06-28 16:28:40.004271

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: agm004597465).

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 agm004597465
data_agm004597465
_cell_length_a     4.17440
_cell_length_b     8.40490
_cell_length_c     9.33220
_cell_angle_alpha  102.51739
_cell_angle_beta   102.92385
_cell_angle_gamma  90.00000
_cell_volume       311.13966
_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 0.32482 0.90394 0.64964 1.00000
  Sm2 Sm 0.66905 0.57897 0.33810 1.00000
  Sm3 Sm 0.67518 0.09606 0.35036 1.00000
  Sm4 Sm 0.00407 0.27249 0.00813 1.00000
  Sm5 Sm 0.99593 0.72751 0.99187 1.00000
  Sm6 Sm 0.33095 0.42103 0.66190 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83778 0.16463 0.67557 1.00000
  As3 As 0.16222 0.83537 0.32443 1.00000
  P1 P 0.83334 0.66814 0.66669 1.00000
  P2 P 0.16666 0.33186 0.33331 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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