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Ca2(AcPt)3

Alexandria ALEX

Alex-ID: agm005572981 · Space group: Cm (#8)

Basic Information

Formula
Ca2(AcPt)3
Alex-ID
agm005572981
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
581.63
ų
Cell a
5.9505
Å
Cell b
7.2887
Å
Cell c
14.6961
Å
α angle
88.51
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(AcPt)3
Ca
4.00 · 25.0%
Ac
6.00 · 37.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.7713
eV/atom
Corrected total energy
-81.5281
eV
Raw total energy
-81.5281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
10.1312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_2_spg8

Decomposition

CaAcPt Ca5Pt2 Ac4Pt3

Computed at

2023-06-05 13:09:07.234141

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: agm005572981).

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 agm005572981
data_agm005572981
_cell_length_a     5.95048
_cell_length_b     7.28870
_cell_length_c     14.69614
_cell_angle_alpha  88.50907
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09180
_cell_volume       581.63273
_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 0.66640 0.33280 0.93727 1.00000
  Ca2 Ca 0.93354 0.86708 0.61423 1.00000
  Ca3 Ca 0.33095 0.66190 0.43705 1.00000
  Ca4 Ca 0.34092 0.68185 0.06229 1.00000
  Ac1 Ac 0.65330 0.30660 0.57337 1.00000
  Ac2 Ac 0.75202 0.50404 0.24978 1.00000
  Ac3 Ac 0.94930 0.89860 0.87649 1.00000
  Ac4 Ac 0.25536 0.51072 0.74885 1.00000
  Ac5 Ac 0.05787 0.11574 0.11615 1.00000
  Ac6 Ac 0.05078 0.10157 0.38492 1.00000
  Pt1 Pt 0.77468 0.54936 0.75102 1.00000
  Pt2 Pt 0.84780 0.69559 0.05733 1.00000
  Pt3 Pt 0.83625 0.67251 0.44064 1.00000
  Pt4 Pt 0.22444 0.44888 0.25054 1.00000
  Pt5 Pt 0.16001 0.32002 0.93848 1.00000
  Pt6 Pt 0.14638 0.29276 0.56594 1.00000
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