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Ce8SmPt4

Alexandria ALEX

Alex-ID: agm097729653 · Space group: P1 (#1)

Basic Information

Formula
Ce8SmPt4
Alex-ID
agm097729653
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.45
ų
Cell a
5.8249
Å
Cell b
7.9698
Å
Cell c
7.9855
Å
α angle
113.93
°
β angle
82.46
°
γ angle
88.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8SmPt4
Ce
8.00 · 61.5%
Sm
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-84.1157
eV
Raw total energy
-84.1157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.6510
Total magnetisation
3.7337
μB

Additional Information

Prototype ID

AB4C8_828_spg12

Decomposition

SmPt Ce CePt

Computed at

2025-06-21 00:21:08

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: agm097729653).

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 agm097729653
data_agm097729653
_cell_length_a     5.82492
_cell_length_b     7.96976
_cell_length_c     7.98553
_cell_angle_alpha  113.92571
_cell_angle_beta   82.45602
_cell_angle_gamma  88.19195
_cell_volume       334.45223
_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
  Ce1 Ce 0.70358 0.19070 0.30649 1.00000
  Ce2 Ce 0.81197 0.23434 0.80392 1.00000
  Ce3 Ce 0.61126 0.54971 0.31541 1.00000
  Ce4 Ce 0.94367 0.69592 0.03666 1.00000
  Ce5 Ce 0.23047 0.37552 0.17518 1.00000
  Ce6 Ce 0.33623 0.35110 0.60545 1.00000
  Ce7 Ce 0.22249 0.92055 0.30191 1.00000
  Ce8 Ce 0.09849 0.78264 0.56559 1.00000
  Sm1 Sm 0.53165 0.87276 0.83755 1.00000
  Pt1 Pt 0.03310 0.01799 0.96995 1.00000
  Pt2 Pt 0.65693 0.93958 0.48722 1.00000
  Pt3 Pt 0.46621 0.57086 0.95964 1.00000
  Pt4 Pt 0.85394 0.49834 0.63503 1.00000
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