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AcHoPt2

Alexandria ALEX

Alex-ID: agm005804726 · Space group: P2_1/m (#11)

Basic Information

Formula
AcHoPt2
Alex-ID
agm005804726
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.72
ų
Cell a
4.7345
Å
Cell b
6.1426
Å
Cell c
7.5487
Å
α angle
113.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoPt2
Ac
2.00 · 25.0%
Ho
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-1.1240
eV/atom
Corrected total energy
-50.7184
eV
Raw total energy
-50.7184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
4.1944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_955_spg11

Decomposition

HoPt AcPt

Computed at

2023-07-12 03:27:35.002839

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: agm005804726).

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 agm005804726
data_agm005804726
_cell_length_a     4.73451
_cell_length_b     6.14258
_cell_length_c     7.54868
_cell_angle_alpha  113.23665
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.72370
_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 0.25000 0.29041 0.12131 1.00000
  Ac2 Ac 0.75000 0.70959 0.87869 1.00000
  Ho1 Ho 0.75000 0.78748 0.40953 1.00000
  Ho2 Ho 0.25000 0.21252 0.59047 1.00000
  Pt1 Pt 0.25000 0.83234 0.20455 1.00000
  Pt2 Pt 0.75000 0.16766 0.79545 1.00000
  Pt3 Pt 0.75000 0.31578 0.41904 1.00000
  Pt4 Pt 0.25000 0.68422 0.58096 1.00000
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