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CaAc3Pt2

Alexandria ALEX

Alex-ID: agm005688228 · Space group: Pnnm (#58)

Basic Information

Formula
CaAc3Pt2
Alex-ID
agm005688228
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
449.65
ų
Cell a
4.3830
Å
Cell b
7.3590
Å
Cell c
13.9405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc3Pt2
Ca
2.00 · 16.7%
Ac
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.8039
eV/atom
Corrected total energy
-62.6534
eV
Raw total energy
-62.6534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_18_spg58

Decomposition

CaAcPt Ac7Pt3 Ac3Pt2

Computed at

2023-08-07 08:02:41.349783

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: agm005688228).

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 agm005688228
data_agm005688228
_cell_length_a     4.38304
_cell_length_b     7.35899
_cell_length_c     13.94053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.64853
_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 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.84197 0.74073 1.00000
  Ac4 Ac 0.50000 0.15803 0.25927 1.00000
  Ac5 Ac 0.00000 0.34197 0.75927 1.00000
  Ac6 Ac 0.00000 0.65803 0.24073 1.00000
  Pt1 Pt 0.50000 0.82612 0.12426 1.00000
  Pt2 Pt 0.00000 0.32612 0.37574 1.00000
  Pt3 Pt 0.00000 0.67388 0.62426 1.00000
  Pt4 Pt 0.50000 0.17388 0.87574 1.00000
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