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Sm3BiP2

Alexandria ALEX

Alex-ID: agm005805664 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3BiP2
Alex-ID
agm005805664
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.99
ų
Cell a
5.0540
Å
Cell b
6.8956
Å
Cell c
10.0224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3BiP2
Sm
6.00 · 50.0%
Bi
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3759
eV/atom
Formation energy
-0.9786
eV/atom
Corrected total energy
-69.4853
eV
Raw total energy
-69.4853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.9252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2210_spg63

Decomposition

SmBi SmP

Computed at

2023-08-24 08:01:20.890520

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: agm005805664).

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 agm005805664
data_agm005805664
_cell_length_a     5.05401
_cell_length_b     6.89562
_cell_length_c     10.02236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.49776
_cell_volume       324.98545
_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 0.62304 0.24608 0.04995 1.00000
  Sm2 Sm 0.09293 0.18587 0.75000 1.00000
  Sm3 Sm 0.62304 0.24608 0.45005 1.00000
  Sm4 Sm 0.90707 0.81413 0.25000 1.00000
  Sm5 Sm 0.37696 0.75392 0.95005 1.00000
  Sm6 Sm 0.37696 0.75392 0.54995 1.00000
  Bi1 Bi 0.22247 0.44495 0.25000 1.00000
  Bi2 Bi 0.77753 0.55505 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.47182 0.94365 0.25000 1.00000
  P4 P 0.52818 0.05635 0.75000 1.00000
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