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Ce2SmBe2Pt7

Alexandria ALEX

Alex-ID: agm034802951 · Space group: C2/m (#12)

Basic Information

Formula
Ce2SmBe2Pt7
Alex-ID
agm034802951
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.49
ų
Cell a
4.0629
Å
Cell b
4.0629
Å
Cell c
13.3320
Å
α angle
83.78
°
β angle
96.22
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmBe2Pt7
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.9374
eV/atom
Corrected total energy
-77.9082
eV
Raw total energy
-77.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.9490
Total magnetisation
1.2904
μB

Additional Information

Prototype ID

AB2C2D7_187_spg12

Decomposition

CePt2 SmBe2Pt3

Computed at

2025-03-10 15:29:11

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: agm034802951).

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 agm034802951
data_agm034802951
_cell_length_a     4.06287
_cell_length_b     4.06287
_cell_length_c     13.33200
_cell_angle_alpha  83.78499
_cell_angle_beta   96.21501
_cell_angle_gamma  90.56561
_cell_volume       217.49100
_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 0.88859 0.11141 0.64993 1.00000
  Ce2 Ce 0.11141 0.88859 0.35007 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.58915 0.41085 0.25244 1.00000
  Be2 Be 0.41085 0.58915 0.74756 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.36068 0.63932 0.57464 1.00000
  Pt3 Pt 0.63932 0.36068 0.42536 1.00000
  Pt4 Pt 0.44135 0.05927 0.83080 1.00000
  Pt5 Pt 0.94073 0.55865 0.83080 1.00000
  Pt6 Pt 0.05927 0.44135 0.16920 1.00000
  Pt7 Pt 0.55865 0.94073 0.16920 1.00000
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