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Ca(La2Pt)2

Alexandria ALEX

Alex-ID: agm003458020 · Space group: Cc (#9)

Basic Information

Formula
Ca(La2Pt)2
Alex-ID
agm003458020
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
485.68
ų
Cell a
7.7289
Å
Cell b
7.7419
Å
Cell c
10.0943
Å
α angle
121.16
°
β angle
109.51
°
γ angle
83.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(La2Pt)2
Ca
2.00 · 14.3%
La
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.5579
eV/atom
Corrected total energy
-75.5862
eV
Raw total energy
-75.5862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
13.7146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1044_spg9

Decomposition

Ca5Pt2 La7Pt3 Ca

Computed at

2022-02-16 07:49:30.247057

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: agm003458020).

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 agm003458020
data_agm003458020
_cell_length_a     7.72894
_cell_length_b     7.74190
_cell_length_c     10.09428
_cell_angle_alpha  121.15585
_cell_angle_beta   109.51225
_cell_angle_gamma  83.73398
_cell_volume       485.68409
_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
  Ca1 Ca 0.11819 0.59270 0.48590 1.00000
  Ca2 Ca 0.14264 0.11738 0.98550 1.00000
  La1 La 0.86148 0.10029 0.21848 1.00000
  La2 La 0.34571 0.64206 0.22780 1.00000
  La3 La 0.83526 0.63201 0.72756 1.00000
  La4 La 0.84354 0.02087 0.58161 1.00000
  La5 La 0.46601 0.24713 0.38353 1.00000
  La6 La 0.37380 0.10549 0.72241 1.00000
  La7 La 0.38556 0.66514 0.88262 1.00000
  La8 La 0.81213 0.49151 0.08307 1.00000
  Pt1 Pt 0.61889 0.35663 0.72963 1.00000
  Pt2 Pt 0.62152 0.86207 0.22922 1.00000
  Pt3 Pt 0.71553 0.51214 0.37130 1.00000
  Pt4 Pt 0.10974 0.40460 0.87136 1.00000
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