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AcAs2Pt3

Alexandria ALEX

Alex-ID: agm042014725 · Space group: C2/m (#12)

Basic Information

Formula
AcAs2Pt3
Alex-ID
agm042014725
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.98
ų
Cell a
10.4592
Å
Cell b
10.4592
Å
Cell c
9.9476
Å
α angle
57.99
°
β angle
122.01
°
γ angle
155.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAs2Pt3
Ac
3.00 · 16.7%
As
6.00 · 33.3%
Pt
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.7228
eV/atom
Corrected total energy
-108.0255
eV
Raw total energy
-108.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4706_spg2

Decomposition

AcAsPt AcPt5 As2Pt

Computed at

2025-04-13 13:11:46

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: agm042014725).

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 agm042014725
data_agm042014725
_cell_length_a     10.45920
_cell_length_b     10.45920
_cell_length_c     9.94763
_cell_angle_alpha  57.98688
_cell_angle_beta   122.01312
_cell_angle_gamma  155.08629
_cell_volume       384.97805
_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
  Ac1 Ac 0.15761 0.84239 0.15086 1.00000
  Ac2 Ac 0.84239 0.15761 0.84914 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  As1 As 0.18978 0.81022 0.58518 1.00000
  As2 As 0.81022 0.18978 0.41482 1.00000
  As3 As 0.45260 0.54740 0.69976 1.00000
  As4 As 0.54740 0.45260 0.30024 1.00000
  As5 As 0.33743 0.66257 0.09568 1.00000
  As6 As 0.66257 0.33743 0.90432 1.00000
  Pt1 Pt 0.98948 0.01052 0.83047 1.00000
  Pt2 Pt 0.01052 0.98948 0.16953 1.00000
  Pt3 Pt 0.19529 0.80471 0.84396 1.00000
  Pt4 Pt 0.80471 0.19529 0.15604 1.00000
  Pt5 Pt 0.63859 0.36141 0.62868 1.00000
  Pt6 Pt 0.36141 0.63859 0.37132 1.00000
  Pt7 Pt 0.50000 0.50000 0.00000 1.00000
  Pt8 Pt 0.30724 0.69276 0.58172 1.00000
  Pt9 Pt 0.69276 0.30724 0.41828 1.00000
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