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Sm3(PAu)4

Alexandria ALEX

Alex-ID: agm009852853 · Space group: Immm (#71)

Basic Information

Formula
Sm3(PAu)4
Alex-ID
agm009852853
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
229.10
ų
Cell a
14.5537
Å
Cell b
14.5537
Å
Cell c
14.5537
Å
α angle
164.52
°
β angle
163.83
°
γ angle
22.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(PAu)4
Sm
3.00 · 27.3%
P
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.7101
eV/atom
Corrected total energy
-56.7307
eV
Raw total energy
-56.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PAu Sm14Au51 SmP

Computed at

2024-03-11 11:54:30.812638

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: agm009852853).

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 agm009852853
data_agm009852853
_cell_length_a     14.55371
_cell_length_b     14.55371
_cell_length_c     14.55371
_cell_angle_alpha  164.51941
_cell_angle_beta   163.82945
_cell_angle_gamma  22.45829
_cell_volume       229.10220
_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 0.65115 0.65115 0.00000 1.00000
  Sm2 Sm 0.34885 0.34885 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  P1 P 0.17456 0.17456 0.00000 1.00000
  P2 P 0.54037 0.04037 0.50000 1.00000
  P3 P 0.45963 0.95963 0.50000 1.00000
  P4 P 0.82544 0.82544 0.00000 1.00000
  Au1 Au 0.76278 0.26278 0.50000 1.00000
  Au2 Au 0.91197 0.91197 0.00000 1.00000
  Au3 Au 0.08803 0.08803 0.00000 1.00000
  Au4 Au 0.23722 0.73722 0.50000 1.00000
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