Navigation

HEAS Data Platform · Materials Science Database

Ac(PmPt)2

Alexandria ALEX

Alex-ID: agm005951243 · Space group: C2/m (#12)

Basic Information

Formula
Ac(PmPt)2
Alex-ID
agm005951243
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.48
ų
Cell a
4.3516
Å
Cell b
9.7294
Å
Cell c
7.7858
Å
α angle
84.59
°
β angle
73.86
°
γ angle
77.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PmPt)2
Ac
2.00 · 20.0%
Pm
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.8943
eV/atom
Corrected total energy
-60.5142
eV
Raw total energy
-60.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
7.6405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2871_spg12

Decomposition

Ac4Pt3 Pm5Pt3 PmPt

Computed at

2023-08-05 19:26:08.183404

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: agm005951243).

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 agm005951243
data_agm005951243
_cell_length_a     4.35161
_cell_length_b     9.72941
_cell_length_c     7.78584
_cell_angle_alpha  84.59378
_cell_angle_beta   73.85813
_cell_angle_gamma  77.10528
_cell_volume       308.47831
_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 0.65003 0.95825 0.74512 1.00000
  Ac2 Ac 0.34997 0.04175 0.25488 1.00000
  Pm1 Pm 0.98519 0.67931 0.35118 1.00000
  Pm2 Pm 0.26630 0.61330 0.85342 1.00000
  Pm3 Pm 0.01481 0.32069 0.64882 1.00000
  Pm4 Pm 0.73370 0.38670 0.14658 1.00000
  Pt1 Pt 0.32399 0.80652 0.54754 1.00000
  Pt2 Pt 0.39587 0.28944 0.91971 1.00000
  Pt3 Pt 0.67601 0.19348 0.45246 1.00000
  Pt4 Pt 0.60413 0.71056 0.08029 1.00000
Get direct link