Navigation

HEAS Data Platform · Materials Science Database

Pm4Pr7Tm

Alexandria ALEX

Alex-ID: agm003670176 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Pr7Tm
Alex-ID
agm003670176
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.43
ų
Cell a
6.1139
Å
Cell b
9.9321
Å
Cell c
8.8022
Å
α angle
60.33
°
β angle
69.68
°
γ angle
72.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr7Tm
Pm
4.00 · 33.3%
Pr
7.00 · 58.3%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.2126
eV/atom
Corrected total energy
-54.4108
eV
Raw total energy
-54.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.3004
Total magnetisation
0.3342
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Pm2Pr Pr PmTm2

Computed at

2022-04-20 13:34:50.631072

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: agm003670176).

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 agm003670176
data_agm003670176
_cell_length_a     6.11395
_cell_length_b     9.93207
_cell_length_c     8.80216
_cell_angle_alpha  60.33380
_cell_angle_beta   69.67786
_cell_angle_gamma  72.07401
_cell_volume       429.43428
_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 0.57309 0.30110 0.55273 1.00000
  Pm2 Pm 0.42691 0.69890 0.44727 1.00000
  Pm3 Pm 0.67327 0.61022 0.04324 1.00000
  Pm4 Pm 0.32673 0.38978 0.95676 1.00000
  Pr1 Pr 0.79335 0.87431 0.53899 1.00000
  Pr2 Pr 0.20665 0.12569 0.46101 1.00000
  Pr3 Pr 0.08127 0.56466 0.27280 1.00000
  Pr4 Pr 0.91873 0.43534 0.72720 1.00000
  Pr5 Pr 0.20745 0.77712 0.80799 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.79255 0.22288 0.19201 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Get direct link