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AcTmPt2

Alexandria ALEX

Alex-ID: agm005804704 · Space group: P2_1/m (#11)

Basic Information

Formula
AcTmPt2
Alex-ID
agm005804704
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
199.33
ų
Cell a
4.6985
Å
Cell b
6.1117
Å
Cell c
7.5499
Å
α angle
113.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmPt2
Ac
2.00 · 25.0%
Tm
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-1.1459
eV/atom
Corrected total energy
-50.6788
eV
Raw total energy
-50.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
4.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_955_spg11

Decomposition

TmPt AcPt

Computed at

2023-07-13 17:03:47.513171

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: agm005804704).

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 agm005804704
data_agm005804704
_cell_length_a     4.69852
_cell_length_b     6.11165
_cell_length_c     7.54989
_cell_angle_alpha  113.16090
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.32704
_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 0.29144 0.11983 1.00000
  Ac2 Ac 0.75000 0.70856 0.88017 1.00000
  Tm1 Tm 0.75000 0.78713 0.41095 1.00000
  Tm2 Tm 0.25000 0.21287 0.58905 1.00000
  Pt1 Pt 0.25000 0.83566 0.20850 1.00000
  Pt2 Pt 0.75000 0.16434 0.79150 1.00000
  Pt3 Pt 0.75000 0.31323 0.41745 1.00000
  Pt4 Pt 0.25000 0.68677 0.58255 1.00000
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