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Ca2Sc3Pt4

Alexandria ALEX

Alex-ID: agm005677909 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca2Sc3Pt4
Alex-ID
agm005677909
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
379.80
ų
Cell a
7.4007
Å
Cell b
7.4151
Å
Cell c
7.4106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sc3Pt4
Ca
4.00 · 22.2%
Sc
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0707
eV/atom
Corrected total energy
-113.9743
eV
Raw total energy
-113.9743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Ca2Sc3Pt4

Computed at

2023-06-26 18:47:36.196841

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: agm005677909).

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 agm005677909
data_agm005677909
_cell_length_a     7.40069
_cell_length_b     7.41506
_cell_length_c     7.41060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.94340
_cell_volume       379.80105
_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 0.56351 0.18979 0.32802 1.00000
  Ca2 Ca 0.93649 0.81021 0.82802 1.00000
  Ca3 Ca 0.43649 0.81021 0.67198 1.00000
  Ca4 Ca 0.06351 0.18979 0.17198 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.74927 0.24873 0.83639 1.00000
  Sc4 Sc 0.75073 0.75127 0.33639 1.00000
  Sc5 Sc 0.25073 0.75127 0.16361 1.00000
  Sc6 Sc 0.24927 0.24873 0.66361 1.00000
  Pt1 Pt 0.86792 0.09537 0.54795 1.00000
  Pt2 Pt 0.63208 0.90463 0.04795 1.00000
  Pt3 Pt 0.13208 0.90463 0.45205 1.00000
  Pt4 Pt 0.36792 0.09537 0.95205 1.00000
  Pt5 Pt 0.86855 0.50685 0.13703 1.00000
  Pt6 Pt 0.63145 0.49315 0.63703 1.00000
  Pt7 Pt 0.13145 0.49315 0.86297 1.00000
  Pt8 Pt 0.36855 0.50685 0.36297 1.00000
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