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CaSm4Br8

Alexandria ALEX

Alex-ID: agm097320973 · Space group: P-3m1 (#164)

Basic Information

Formula
CaSm4Br8
Alex-ID
agm097320973
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
400.68
ų
Cell a
8.1289
Å
Cell b
7.5445
Å
Cell c
7.5436
Å
α angle
60.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm4Br8
Ca
1.00 · 7.7%
Sm
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-1.5627
eV/atom
Corrected total energy
-54.5938
eV
Raw total energy
-54.5938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.6324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_540_spg12

Decomposition

SmBr2 Sm CaBr2

Computed at

2025-06-07 05:10:16

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: agm097320973).

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 agm097320973
data_agm097320973
_cell_length_a     8.12894
_cell_length_b     7.54451
_cell_length_c     7.54365
_cell_angle_alpha  60.00384
_cell_angle_beta   89.99869
_cell_angle_gamma  89.98493
_cell_volume       400.67608
_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
  Ca1 Ca 0.50001 0.99987 0.00006 1.00000
  Sm1 Sm 0.99999 0.00004 0.99998 1.00000
  Sm2 Sm 0.00002 0.49996 0.00003 1.00000
  Sm3 Sm 0.00001 0.49994 0.50002 1.00000
  Sm4 Sm 0.99998 0.00009 0.49997 1.00000
  Br1 Br 0.26222 0.83267 0.83282 1.00000
  Br2 Br 0.26224 0.33432 0.83282 1.00000
  Br3 Br 0.24977 0.33321 0.33339 1.00000
  Br4 Br 0.26218 0.83265 0.33451 1.00000
  Br5 Br 0.73772 0.16740 0.66550 1.00000
  Br6 Br 0.75031 0.66685 0.66658 1.00000
  Br7 Br 0.73783 0.66561 0.16721 1.00000
  Br8 Br 0.73773 0.16739 0.16711 1.00000
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