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Tb5PmPr12

Alexandria ALEX

Alex-ID: agm006074792 · Space group: C2/m (#12)

Basic Information

Formula
Tb5PmPr12
Alex-ID
agm006074792
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
629.06
ų
Cell a
10.9955
Å
Cell b
11.0080
Å
Cell c
6.3518
Å
α angle
73.46
°
β angle
90.00
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PmPr12
Tb
5.00 · 27.8%
Pm
1.00 · 5.6%
Pr
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-84.9961
eV
Raw total energy
-84.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
24.7051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_40_spg12

Decomposition

Tb5Pr3 Tb4PmPr3 Pr

Computed at

2023-08-10 17:10:54.290705

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: agm006074792).

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 agm006074792
data_agm006074792
_cell_length_a     10.99548
_cell_length_b     11.00804
_cell_length_c     6.35182
_cell_angle_alpha  73.45742
_cell_angle_beta   89.99763
_cell_angle_gamma  60.03569
_cell_volume       629.05888
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.16719 0.66564 0.50186 1.00000
  Tb3 Tb 0.83281 0.33437 0.49814 1.00000
  Tb4 Tb 0.66662 0.66672 0.99986 1.00000
  Tb5 Tb 0.33339 0.33329 0.00014 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.83341 0.00004 0.49983 1.00000
  Pr2 Pr 0.16659 0.99997 0.50017 1.00000
  Pr3 Pr 0.66503 0.99999 0.99983 1.00000
  Pr4 Pr 0.33497 0.00001 0.00017 1.00000
  Pr5 Pr 0.33306 0.66591 0.00049 1.00000
  Pr6 Pr 0.00105 0.66589 0.00045 1.00000
  Pr7 Pr 0.99896 0.33412 0.99955 1.00000
  Pr8 Pr 0.66694 0.33410 0.99951 1.00000
  Pr9 Pr 0.49901 0.33330 0.50029 1.00000
  Pr10 Pr 0.83228 0.66671 0.49969 1.00000
  Pr11 Pr 0.16772 0.33329 0.50031 1.00000
  Pr12 Pr 0.50099 0.66671 0.49971 1.00000
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