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Sm3(ErPt)4

Alexandria ALEX

Alex-ID: agm003377408 · Space group: Immm (#71)

Basic Information

Formula
Sm3(ErPt)4
Alex-ID
agm003377408
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
275.09
ų
Cell a
4.5422
Å
Cell b
7.8268
Å
Cell c
8.9637
Å
α angle
115.89
°
β angle
104.68
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.8956
eV/atom
Corrected total energy
-66.6258
eV
Raw total energy
-66.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Er5Pt3 Sm2Er3Pt4 SmErPt

Computed at

2022-02-09 07:00:09.157586

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: agm003377408).

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 agm003377408
data_agm003377408
_cell_length_a     4.54217
_cell_length_b     7.82680
_cell_length_c     8.96370
_cell_angle_alpha  115.88608
_cell_angle_beta   104.67672
_cell_angle_gamma  90.00000
_cell_volume       275.08803
_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 0.10216 0.10216 0.20432 1.00000
  Sm2 Sm 0.89784 0.89784 0.79568 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.32872 0.11947 0.65745 1.00000
  Er2 Er 0.67128 0.46202 0.34255 1.00000
  Er3 Er 0.67128 0.88053 0.34255 1.00000
  Er4 Er 0.32872 0.53798 0.65745 1.00000
  Pt1 Pt 0.21018 0.71018 0.42037 1.00000
  Pt2 Pt 0.78982 0.28982 0.57963 1.00000
  Pt3 Pt 0.50000 0.81409 0.00000 1.00000
  Pt4 Pt 0.50000 0.18591 1.00000 1.00000
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