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CaSmSb2

Alexandria ALEX

Alex-ID: agm005690023 · Space group: Pmmm (#47)

Basic Information

Formula
CaSmSb2
Alex-ID
agm005690023
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
512.99
ų
Cell a
6.3511
Å
Cell b
6.3511
Å
Cell c
12.7274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmSb2
Ca
4.00 · 25.0%
Sm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.9169
eV/atom
Corrected total energy
-74.5512
eV
Raw total energy
-74.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
14.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7890_spg123

Decomposition

SmSb CaSb

Computed at

2023-07-11 20:55:46.129635

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: agm005690023).

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 agm005690023
data_agm005690023
_cell_length_a     6.35112
_cell_length_b     6.35111
_cell_length_c     12.72739
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  92.24408
_cell_volume       512.98596
_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 0.24990 0.24993 0.75002 1.00000
  Ca2 Ca 0.74990 0.74993 0.74998 1.00000
  Ca3 Ca 0.75010 0.75007 0.24998 1.00000
  Ca4 Ca 0.25010 0.25007 0.25002 1.00000
  Sm1 Sm 0.25006 0.75014 0.50002 1.00000
  Sm2 Sm 0.75006 0.25014 0.99998 1.00000
  Sm3 Sm 0.74994 0.24986 0.49998 1.00000
  Sm4 Sm 0.24994 0.74986 0.00002 1.00000
  Sb1 Sb 0.24994 0.25015 0.49998 1.00000
  Sb2 Sb 0.74994 0.75015 0.00002 1.00000
  Sb3 Sb 0.75006 0.74985 0.50002 1.00000
  Sb4 Sb 0.25006 0.24985 0.99998 1.00000
  Sb5 Sb 0.24991 0.74990 0.75002 1.00000
  Sb6 Sb 0.74991 0.24990 0.74998 1.00000
  Sb7 Sb 0.75009 0.25010 0.24998 1.00000
  Sb8 Sb 0.25009 0.75010 0.25002 1.00000
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