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Pm4Tm7Th

Alexandria ALEX

Alex-ID: agm003670321 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Tm7Th
Alex-ID
agm003670321
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.37
ų
Cell a
5.9089
Å
Cell b
11.5364
Å
Cell c
6.7426
Å
α angle
83.72
°
β angle
64.01
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tm7Th
Pm
4.00 · 33.3%
Tm
7.00 · 58.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3107
eV/atom
Formation energy
0.3012
eV/atom
Corrected total energy
-54.1110
eV
Raw total energy
-54.1110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.3253
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tm2Th Pm PmTm2

Computed at

2022-04-20 13:06:30.496457

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: agm003670321).

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 agm003670321
data_agm003670321
_cell_length_a     5.90891
_cell_length_b     11.53640
_cell_length_c     6.74257
_cell_angle_alpha  83.72491
_cell_angle_beta   64.01224
_cell_angle_gamma  75.16131
_cell_volume       399.37016
_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 0.63900 0.22269 0.49930 1.00000
  Pm2 Pm 0.36100 0.77731 0.50070 1.00000
  Pm3 Pm 0.77067 0.66878 0.78988 1.00000
  Pm4 Pm 0.22933 0.33122 0.21012 1.00000
  Tm1 Tm 0.78646 0.92342 0.50366 1.00000
  Tm2 Tm 0.21354 0.07658 0.49634 1.00000
  Tm3 Tm 0.06558 0.68350 0.18534 1.00000
  Tm4 Tm 0.93442 0.31650 0.81466 1.00000
  Tm5 Tm 0.36819 0.49601 0.76762 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63181 0.50399 0.23238 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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