Th3(Be3Pt10)2

Alexandria ALEX

Alex-ID: agm005582017 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Th3(Be3Pt10)2

Alex-ID

agm005582017

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

451.58

Å³

Cell a

8.6116

Cell b

8.6116

Cell c

8.6116

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th3(Be3Pt10)2

3.00 · 10.3%

6.00 · 20.7%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0594

eV/atom

Formation energy

-0.7384

eV/atom

Corrected total energy

-187.7984

Raw total energy

-187.7984

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.0850

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Be5Pt6 ThPt5 ThPt3

Computed at

2023-06-08 21:00:25.188632

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: agm005582017).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005582017
data_agm005582017
_cell_length_a     8.61158
_cell_length_b     8.61158
_cell_length_c     8.61158
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       451.57876
_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
  Th1 Th 0.75000 0.75000 0.75000 1.00000
  Th2 Th 0.25000 0.25000 0.25000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.27200 0.72800 0.72800 1.00000
  Be2 Be 0.72800 0.27200 0.27200 1.00000
  Be3 Be 0.27200 0.27200 0.72800 1.00000
  Be4 Be 0.72800 0.27200 0.72800 1.00000
  Be5 Be 0.27200 0.72800 0.27200 1.00000
  Be6 Be 0.72800 0.72800 0.27200 1.00000
  Pt1 Pt 0.38521 0.38521 0.84437 1.00000
  Pt2 Pt 0.15563 0.61479 0.61479 1.00000
  Pt3 Pt 0.65885 0.00000 0.00000 1.00000
  Pt4 Pt 0.65885 0.34115 0.00000 1.00000
  Pt5 Pt 0.00000 0.00000 0.65885 1.00000
  Pt6 Pt 0.38521 0.84437 0.38521 1.00000
  Pt7 Pt 0.00000 0.34115 0.65885 1.00000
  Pt8 Pt 0.65885 0.00000 0.34115 1.00000
  Pt9 Pt 1.00000 0.65885 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.34115 1.00000
  Pt11 Pt 0.34115 1.00000 0.65885 1.00000
  Pt12 Pt 0.00000 0.34115 1.00000 1.00000
  Pt13 Pt 0.34115 0.65885 1.00000 1.00000
  Pt14 Pt 0.34115 1.00000 1.00000 1.00000
  Pt15 Pt 0.38521 0.38521 0.38521 1.00000
  Pt16 Pt 0.61479 0.61479 0.15563 1.00000
  Pt17 Pt 0.61479 0.61479 0.61479 1.00000
  Pt18 Pt 0.61479 0.15563 0.61479 1.00000
  Pt19 Pt 0.84437 0.38521 0.38521 1.00000
  Pt20 Pt 1.00000 0.65885 0.34115 1.00000

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