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Pm6SmTm4

Alexandria ALEX

Alex-ID: agm003663767 · Space group: I-42m (#121)

Basic Information

Formula
Pm6SmTm4
Alex-ID
agm003663767
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
377.36
ų
Cell a
6.6503
Å
Cell b
6.6503
Å
Cell c
9.7425
Å
α angle
109.96
°
β angle
109.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SmTm4
Pm
6.00 · 54.5%
Sm
1.00 · 9.1%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
0.3123
eV/atom
Corrected total energy
-47.6782
eV
Raw total energy
-47.6782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2022-04-08 12:37:50.498268

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: agm003663767).

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 agm003663767
data_agm003663767
_cell_length_a     6.65033
_cell_length_b     6.65033
_cell_length_c     9.74245
_cell_angle_alpha  109.95652
_cell_angle_beta   109.95652
_cell_angle_gamma  90.00000
_cell_volume       377.36214
_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 0.86611 0.48737 0.35347 1.00000
  Pm2 Pm 0.48737 0.86611 0.35347 1.00000
  Pm3 Pm 0.51263 0.51263 0.64653 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pm5 Pm 0.13389 0.13389 0.64653 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.05309 0.69457 0.74766 1.00000
  Tm2 Tm 0.94691 0.94691 0.25234 1.00000
  Tm3 Tm 0.69457 0.05309 0.74766 1.00000
  Tm4 Tm 0.30543 0.30543 0.25234 1.00000
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