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Pm7PrTm4

Alexandria ALEX

Alex-ID: agm003670175 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm7PrTm4
Alex-ID
agm003670175
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
395.71
ų
Cell a
3.6013
Å
Cell b
3.6013
Å
Cell c
35.2314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7PrTm4
Pm
7.00 · 58.3%
Pr
1.00 · 8.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-55.6764
eV
Raw total energy
-55.6764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.7884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_96_spg164

Decomposition

Pm Pm2Pr PmTm2

Computed at

2022-04-20 14:28:06.535226

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: agm003670175).

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 agm003670175
data_agm003670175
_cell_length_a     3.60130
_cell_length_b     3.60130
_cell_length_c     35.23137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.71272
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.58657 1.00000
  Pm3 Pm 0.33333 0.66667 0.41343 1.00000
  Pm4 Pm 0.66667 0.33333 0.83609 1.00000
  Pm5 Pm 0.33333 0.66667 0.16391 1.00000
  Pm6 Pm 0.00000 0.00000 0.24947 1.00000
  Pm7 Pm 0.00000 0.00000 0.75053 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66667 0.33333 0.08185 1.00000
  Tm2 Tm 0.33333 0.66667 0.91815 1.00000
  Tm3 Tm 0.66667 0.33333 0.33174 1.00000
  Tm4 Tm 0.33333 0.66667 0.66826 1.00000
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