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La2CeBe2Pt7

Alexandria ALEX

Alex-ID: agm033106959 · Space group: C2/m (#12)

Basic Information

Formula
La2CeBe2Pt7
Alex-ID
agm033106959
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.96
ų
Cell a
4.1096
Å
Cell b
4.1096
Å
Cell c
13.4530
Å
α angle
84.31
°
β angle
84.31
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeBe2Pt7
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.9668
eV/atom
Corrected total energy
-77.4589
eV
Raw total energy
-77.4589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.6284
Total magnetisation
-0.3663
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CePt2 LaBe2Pt3 La15Pt32 Ce3Pt5

Computed at

2024-10-03 01:46:25.483982

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: agm033106959).

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 agm033106959
data_agm033106959
_cell_length_a     4.10956
_cell_length_b     4.10956
_cell_length_c     13.45299
_cell_angle_alpha  84.30633
_cell_angle_beta   84.30633
_cell_angle_gamma  89.53121
_cell_volume       224.96358
_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
  La1 La 0.10308 0.10308 0.14859 1.00000
  La2 La 0.89692 0.89692 0.85141 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.42022 0.42022 0.74694 1.00000
  Be2 Be 0.57978 0.57978 0.25306 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.62471 0.62471 0.07978 1.00000
  Pt3 Pt 0.37529 0.37529 0.92022 1.00000
  Pt4 Pt 0.55144 0.05236 0.33601 1.00000
  Pt5 Pt 0.05236 0.55144 0.33601 1.00000
  Pt6 Pt 0.94764 0.44856 0.66399 1.00000
  Pt7 Pt 0.44856 0.94764 0.66399 1.00000
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