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KCa2SmBr8

Alexandria ALEX

Alex-ID: agm004909040 · Space group: P2/m (#10)

Basic Information

Formula
KCa2SmBr8
Alex-ID
agm004909040
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
434.37
ų
Cell a
7.1051
Å
Cell b
6.7394
Å
Cell c
9.0715
Å
α angle
89.98
°
β angle
89.99
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2SmBr8
K
1.00 · 8.3%
Ca
2.00 · 16.7%
Sm
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.9066
eV/atom
Corrected total energy
-46.0921
eV
Raw total energy
-46.0921
eV

Electronic Structure

Indirect band gap
3.9611
eV
Direct band gap
3.9611
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KCaSmBr6 CaBr2

Computed at

2023-01-08 22:12:26.391316

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: agm004909040).

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 agm004909040
data_agm004909040
_cell_length_a     7.10508
_cell_length_b     6.73940
_cell_length_c     9.07155
_cell_angle_alpha  89.98473
_cell_angle_beta   89.99140
_cell_angle_gamma  89.61930
_cell_volume       434.37224
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.50004 0.50001 0.74730 1.00000
  Ca2 Ca 0.49996 0.49999 0.25270 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16648 0.75579 0.22208 1.00000
  Br2 Br 0.66799 0.73842 0.99996 1.00000
  Br3 Br 0.83331 0.24402 0.22203 1.00000
  Br4 Br 0.83352 0.24421 0.77792 1.00000
  Br5 Br 0.33201 0.26158 0.00004 1.00000
  Br6 Br 0.16669 0.75598 0.77797 1.00000
  Br7 Br 0.63194 0.73003 0.49992 1.00000
  Br8 Br 0.36806 0.26997 0.50008 1.00000
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