Navigation

HEAS Data Platform · Materials Science Database

Sm3(AsPt)4

Alexandria ALEX

Alex-ID: agm005707772 · Space group: Immm (#71)

Basic Information

Formula
Sm3(AsPt)4
Alex-ID
agm005707772
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.04
ų
Cell a
4.3384
Å
Cell b
4.1360
Å
Cell c
13.0029
Å
α angle
99.15
°
β angle
99.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(AsPt)4
Sm
3.00 · 27.3%
As
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.9938
eV/atom
Corrected total energy
-68.0527
eV
Raw total energy
-68.0527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

SmAsPt Sm2Pt7 As2Pt

Computed at

2023-06-29 19:30:03.469829

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: agm005707772).

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 agm005707772
data_agm005707772
_cell_length_a     4.33844
_cell_length_b     4.13597
_cell_length_c     13.00294
_cell_angle_alpha  99.15117
_cell_angle_beta   99.60330
_cell_angle_gamma  90.00000
_cell_volume       227.03840
_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 0.34984 0.84984 0.69968 1.00000
  Sm2 Sm 0.65016 0.15016 0.30032 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80923 0.30923 0.61846 1.00000
  As2 As 0.44911 0.44911 0.89822 1.00000
  As3 As 0.55089 0.55089 0.10178 1.00000
  As4 As 0.19077 0.69077 0.38154 1.00000
  Pt1 Pt 0.25739 0.25739 0.51478 1.00000
  Pt2 Pt 0.09359 0.59359 0.18717 1.00000
  Pt3 Pt 0.90641 0.40641 0.81283 1.00000
  Pt4 Pt 0.74261 0.74261 0.48522 1.00000
Get direct link