Pr7(Tm8Th3)2

Alexandria ALEX

Alex-ID: agm005723023 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Pr7(Tm8Th3)2

Alex-ID

agm005723023

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

964.71

Å³

Cell a

11.0910

Cell b

11.0910

Cell c

11.0910

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr7(Tm8Th3)2

7.00 · 24.1%

16.00 · 55.2%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.3484

eV/atom

Formation energy

0.3369

eV/atom

Corrected total energy

-139.7959

Raw total energy

-139.7959

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

58.4058

Total magnetisation

0.0260

μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Tm2Th Pr PrTm2

Computed at

2023-07-01 05:10:24.852187

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: agm005723023).

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 agm005723023
data_agm005723023
_cell_length_a     11.09098
_cell_length_b     11.09098
_cell_length_c     11.09098
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       964.70518
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  Pr5 Pr 0.50000 0.00000 0.00000 1.00000
  Pr6 Pr 0.00000 0.00000 0.50000 1.00000
  Pr7 Pr 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.87783 0.87783 0.36651 1.00000
  Tm2 Tm 0.87783 0.87783 0.87783 1.00000
  Tm3 Tm 0.87783 0.36651 0.87783 1.00000
  Tm4 Tm 0.36651 0.87783 0.87783 1.00000
  Tm5 Tm 0.12217 0.12217 0.12217 1.00000
  Tm6 Tm 0.12217 0.12217 0.63349 1.00000
  Tm7 Tm 0.12217 0.63349 0.12217 1.00000
  Tm8 Tm 0.63349 0.12217 0.12217 1.00000
  Tm9 Tm 0.65876 0.65876 0.02373 1.00000
  Tm10 Tm 0.65876 0.65876 0.65876 1.00000
  Tm11 Tm 0.65876 0.02373 0.65876 1.00000
  Tm12 Tm 0.02373 0.65876 0.65876 1.00000
  Tm13 Tm 0.34124 0.34124 0.34124 1.00000
  Tm14 Tm 0.34124 0.34124 0.97627 1.00000
  Tm15 Tm 0.34124 0.97627 0.34124 1.00000
  Tm16 Tm 0.97627 0.34124 0.34124 1.00000
  Th1 Th 0.33072 0.66928 0.33072 1.00000
  Th2 Th 0.66928 0.33072 0.66928 1.00000
  Th3 Th 0.66928 0.33072 0.33072 1.00000
  Th4 Th 0.33072 0.66928 0.66928 1.00000
  Th5 Th 0.66928 0.66928 0.33072 1.00000
  Th6 Th 0.33072 0.33072 0.66928 1.00000

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