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AcTmPt3

Alexandria ALEX

Alex-ID: agm003728792 · Space group: Cmcm (#63)

Basic Information

Formula
AcTmPt3
Alex-ID
agm003728792
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.23
ų
Cell a
4.3415
Å
Cell b
3.9795
Å
Cell c
13.7023
Å
α angle
98.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmPt3
Ac
2.00 · 20.0%
Tm
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-1.1264
eV/atom
Corrected total energy
-64.9522
eV
Raw total energy
-64.9522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.4205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

Tm3Pt5 TmPt3 AcPt

Computed at

2022-04-18 02:51:11.531670

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: agm003728792).

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 agm003728792
data_agm003728792
_cell_length_a     4.34154
_cell_length_b     3.97951
_cell_length_c     13.70228
_cell_angle_alpha  98.34963
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.22756
_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 0.07585 0.15169 1.00000
  Ac2 Ac 0.75000 0.92415 0.84831 1.00000
  Tm1 Tm 0.25000 0.79200 0.58401 1.00000
  Tm2 Tm 0.75000 0.20800 0.41599 1.00000
  Pt1 Pt 0.25000 0.37133 0.74266 1.00000
  Pt2 Pt 0.75000 0.62867 0.25734 1.00000
  Pt3 Pt 0.25000 0.47009 0.94018 1.00000
  Pt4 Pt 0.75000 0.52991 0.05982 1.00000
  Pt5 Pt 0.75000 0.31015 0.62030 1.00000
  Pt6 Pt 0.25000 0.68985 0.37970 1.00000
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