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AcCePt

Alexandria ALEX

Alex-ID: agm005668083 · Space group: P2_1/c (#14)

Basic Information

Formula
AcCePt
Alex-ID
agm005668083
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
417.64
ų
Cell a
7.2896
Å
Cell b
7.0821
Å
Cell c
8.1637
Å
α angle
97.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCePt
Ac
4.00 · 33.3%
Ce
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-0.6279
eV/atom
Corrected total energy
-72.0559
eV
Raw total energy
-72.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
32.0648
Total magnetisation
5.0007
μB

Additional Information

Prototype ID

ABC_432_spg14

Decomposition

Ac4Pt3 CePt Ce

Computed at

2023-06-19 09:13:28.674934

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: agm005668083).

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 agm005668083
data_agm005668083
_cell_length_a     7.28957
_cell_length_b     7.08212
_cell_length_c     8.16368
_cell_angle_alpha  97.71534
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.63969
_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 0.41390 0.23277 0.89743 1.00000
  Ac2 Ac 0.58610 0.76723 0.10257 1.00000
  Ac3 Ac 0.91390 0.26723 0.60257 1.00000
  Ac4 Ac 0.08610 0.73277 0.39743 1.00000
  Ce1 Ce 0.92157 0.24941 0.10183 1.00000
  Ce2 Ce 0.57843 0.74941 0.60183 1.00000
  Ce3 Ce 0.07843 0.75059 0.89817 1.00000
  Ce4 Ce 0.42157 0.25059 0.39817 1.00000
  Pt1 Pt 0.27094 0.50567 0.65781 1.00000
  Pt2 Pt 0.72906 0.49433 0.34219 1.00000
  Pt3 Pt 0.22906 0.00567 0.15781 1.00000
  Pt4 Pt 0.77094 0.99433 0.84219 1.00000
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