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Sm3BeCrS7

Alexandria ALEX

Alex-ID: agm005259715 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
Sm3BeCrS7
Alex-ID
agm005259715
Elements
4
Sites
24
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
501.00
ų
Cell a
9.7505
Å
Cell b
9.7505
Å
Cell c
6.0849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3BeCrS7
Sm
6.00 · 25.0%
Be
2.00 · 8.3%
Cr
2.00 · 8.3%
S
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.9744
eV/atom
Corrected total energy
-160.2096
eV
Raw total energy
-150.9212
eV

Electronic Structure

Indirect band gap
0.7334
eV
Direct band gap
0.7334
eV
DOS at Fermi level
-0.2188
Total magnetisation
5.9846
μB

Additional Information

Prototype ID

ABC3D7_1_spg173

Decomposition

Sm3CrS6 BeS

Computed at

2023-05-09 11:37:24.319730

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: agm005259715).

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 agm005259715
data_agm005259715
_cell_length_a     9.75049
_cell_length_b     9.75049
_cell_length_c     6.08491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       500.99988
_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 0.23845 0.39319 0.27063 1.00000
  Sm2 Sm 0.60681 0.84526 0.27063 1.00000
  Sm3 Sm 0.15474 0.76155 0.27063 1.00000
  Sm4 Sm 0.76155 0.60681 0.77063 1.00000
  Sm5 Sm 0.39319 0.15474 0.77063 1.00000
  Sm6 Sm 0.84526 0.23845 0.77063 1.00000
  Be1 Be 0.33333 0.66667 0.85901 1.00000
  Be2 Be 0.66667 0.33333 0.35901 1.00000
  Cr1 Cr 0.00000 0.00000 0.44763 1.00000
  Cr2 Cr 0.00000 0.00000 0.94763 1.00000
  S1 S 0.13236 0.22292 0.69203 1.00000
  S2 S 0.77708 0.90944 0.69203 1.00000
  S3 S 0.09056 0.86764 0.69203 1.00000
  S4 S 0.86764 0.77708 0.19203 1.00000
  S5 S 0.22292 0.09056 0.19203 1.00000
  S6 S 0.90944 0.13236 0.19203 1.00000
  S7 S 0.10284 0.52359 0.98733 1.00000
  S8 S 0.47641 0.57925 0.98733 1.00000
  S9 S 0.42075 0.89716 0.98733 1.00000
  S10 S 0.89716 0.47641 0.48734 1.00000
  S11 S 0.52359 0.42075 0.48734 1.00000
  S12 S 0.57925 0.10284 0.48734 1.00000
  S13 S 0.33333 0.66667 0.51134 1.00000
  S14 S 0.66667 0.33333 0.01134 1.00000
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