Pm19(Sm2Tm3)2

Alexandria ALEX

Alex-ID: agm005723052 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula

Pm19(Sm2Tm3)2

Alex-ID

agm005723052

Elements

Sites

Space group

I23 (#197)

Crystal system

cubic

Volume

1,011.62

Å³

Cell a

10.9534

Cell b

10.9533

Cell c

10.9533

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm19(Sm2Tm3)2

19.00 · 65.5%

4.00 · 13.8%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.3876

eV/atom

Formation energy

0.3739

eV/atom

Corrected total energy

-125.1419

Raw total energy

-125.1419

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

42.6806

Total magnetisation

-0.0008

μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2023-07-03 14:05:02.929617

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: agm005723052).

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 agm005723052
data_agm005723052
_cell_length_a     10.95336
_cell_length_b     10.95335
_cell_length_c     10.95335
_cell_angle_alpha  109.47119
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47122
_cell_volume       1011.62418
_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
  Pm1 Pm 0.73807 0.00000 0.73807 1.00000
  Pm2 Pm 0.26193 1.00000 0.26193 1.00000
  Pm3 Pm 0.26193 0.26193 1.00000 1.00000
  Pm4 Pm 0.73807 0.73807 0.00000 1.00000
  Pm5 Pm 0.00000 0.73807 0.73807 1.00000
  Pm6 Pm 1.00000 0.26193 0.26193 1.00000
  Pm7 Pm 0.00000 0.00000 0.00000 1.00000
  Pm8 Pm 0.20375 0.21909 0.54473 1.00000
  Pm9 Pm 0.79625 0.34098 0.01534 1.00000
  Pm10 Pm 0.67437 0.65902 0.45527 1.00000
  Pm11 Pm 0.01534 0.79625 0.34098 1.00000
  Pm12 Pm 0.32563 0.78091 0.98466 1.00000
  Pm13 Pm 0.54473 0.20375 0.21909 1.00000
  Pm14 Pm 0.98466 0.32563 0.78091 1.00000
  Pm15 Pm 0.45527 0.67437 0.65902 1.00000
  Pm16 Pm 0.78091 0.98466 0.32563 1.00000
  Pm17 Pm 0.34098 0.01534 0.79625 1.00000
  Pm18 Pm 0.21909 0.54473 0.20375 1.00000
  Pm19 Pm 0.65902 0.45527 0.67437 1.00000
  Sm1 Sm 0.00000 0.00000 0.63811 1.00000
  Sm2 Sm 0.00000 0.63811 0.00000 1.00000
  Sm3 Sm 0.36189 0.36189 0.36189 1.00000
  Sm4 Sm 0.63811 0.00000 0.00000 1.00000
  Tm1 Tm 0.37578 0.50000 0.87578 1.00000
  Tm2 Tm 0.62422 0.50000 0.12422 1.00000
  Tm3 Tm 0.12422 0.62422 0.50000 1.00000
  Tm4 Tm 0.87578 0.37578 0.50000 1.00000
  Tm5 Tm 0.50000 0.87578 0.37578 1.00000
  Tm6 Tm 0.50000 0.12422 0.62422 1.00000

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