Navigation

HEAS Data Platform · Materials Science Database

PmPr4Tm7

Alexandria ALEX

Alex-ID: agm003670179 · Space group: C2/m (#12)

Basic Information

Formula
PmPr4Tm7
Alex-ID
agm003670179
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.20
ų
Cell a
5.8830
Å
Cell b
11.7027
Å
Cell c
6.7415
Å
α angle
83.24
°
β angle
64.13
°
γ angle
75.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Tm7
Pm
1.00 · 8.3%
Pr
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2611
eV/atom
Formation energy
0.2579
eV/atom
Corrected total energy
-52.0922
eV
Raw total energy
-52.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
19.0816
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

PrTm2 Pr PmTm2

Computed at

2022-04-20 13:17:41.569373

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: agm003670179).

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 agm003670179
data_agm003670179
_cell_length_a     5.88304
_cell_length_b     11.70269
_cell_length_c     6.74150
_cell_angle_alpha  83.23972
_cell_angle_beta   64.13004
_cell_angle_gamma  75.44234
_cell_volume       404.19745
_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
  Pr1 Pr 0.63604 0.22255 0.50537 1.00000
  Pr2 Pr 0.36396 0.77745 0.49463 1.00000
  Pr3 Pr 0.78016 0.66371 0.77596 1.00000
  Pr4 Pr 0.21984 0.33629 0.22404 1.00000
  Tm1 Tm 0.78917 0.92331 0.49834 1.00000
  Tm2 Tm 0.21083 0.07669 0.50166 1.00000
  Tm3 Tm 0.07068 0.68789 0.17075 1.00000
  Tm4 Tm 0.92932 0.31211 0.82925 1.00000
  Tm5 Tm 0.36752 0.49427 0.77068 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63248 0.50573 0.22932 1.00000
Get direct link