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Pm6SmTm8

Alexandria ALEX

Alex-ID: agm066415519 · Space group: R-3 (#148)

Basic Information

Formula
Pm6SmTm8
Alex-ID
agm066415519
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
477.81
ų
Cell a
14.7770
Å
Cell b
14.7770
Å
Cell c
14.7770
Å
α angle
24.23
°
β angle
24.23
°
γ angle
24.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SmTm8
Pm
6.00 · 40.0%
Sm
1.00 · 6.7%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-69.0057
eV
Raw total energy
-69.0057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0847
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2025-01-24 18:07:38

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: agm066415519).

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 agm066415519
data_agm066415519
_cell_length_a     14.77701
_cell_length_b     14.77701
_cell_length_c     14.77701
_cell_angle_alpha  24.23365
_cell_angle_beta   24.23365
_cell_angle_gamma  24.23365
_cell_volume       477.80584
_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 0.06769 0.73340 0.40204 1.00000
  Pm2 Pm 0.26660 0.59796 0.93231 1.00000
  Pm3 Pm 0.59796 0.93231 0.26660 1.00000
  Pm4 Pm 0.40204 0.06769 0.73340 1.00000
  Pm5 Pm 0.73340 0.40204 0.06769 1.00000
  Pm6 Pm 0.93231 0.26660 0.59796 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.19852 0.86551 0.53241 1.00000
  Tm2 Tm 0.13449 0.46759 0.80148 1.00000
  Tm3 Tm 0.46759 0.80148 0.13449 1.00000
  Tm4 Tm 0.66666 0.66666 0.66666 1.00000
  Tm5 Tm 0.33334 0.33334 0.33334 1.00000
  Tm6 Tm 0.53241 0.19852 0.86551 1.00000
  Tm7 Tm 0.86551 0.53241 0.19852 1.00000
  Tm8 Tm 0.80148 0.13449 0.46759 1.00000
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