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AcAsPtF

Alexandria ALEX

Alex-ID: agm005202803 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcAsPtF
Alex-ID
agm005202803
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
159.20
ų
Cell a
4.2832
Å
Cell b
4.2832
Å
Cell c
8.6779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAsPtF
Ac
2.00 · 25.0%
As
2.00 · 25.0%
Pt
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-2.0532
eV/atom
Corrected total energy
-48.9584
eV
Raw total energy
-48.9584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

AcPt5 As2Pt AcAsPt AcF3

Computed at

2022-07-10 11:38:44.525215

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: agm005202803).

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 agm005202803
data_agm005202803
_cell_length_a     4.28323
_cell_length_b     4.28323
_cell_length_c     8.67785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.20469
_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 0.50000 0.00000 0.69035 1.00000
  Ac2 Ac 0.00000 0.50000 0.30965 1.00000
  As1 As 0.00000 0.50000 0.82974 1.00000
  As2 As 0.50000 0.00000 0.17026 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.50000 0.50000 0.50000 1.00000
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