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HEAS Data Platform · Materials Science Database

Tb2Pm5Tm12

Alexandria ALEX

Alex-ID: agm005665771 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm5Tm12
Alex-ID
agm005665771
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
594.21
ų
Cell a
7.9037
Å
Cell b
8.6511
Å
Cell c
12.7420
Å
α angle
132.69
°
β angle
72.00
°
γ angle
111.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Tm12
Tb
2.00 · 10.5%
Pm
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-86.2191
eV
Raw total energy
-86.2191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_461_spg2

Decomposition

PmTm2 Tb5Pm3 TbTm5

Computed at

2023-06-26 03:47:35.155122

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: agm005665771).

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 agm005665771
data_agm005665771
_cell_length_a     7.90369
_cell_length_b     8.65106
_cell_length_c     12.74199
_cell_angle_alpha  132.68875
_cell_angle_beta   71.99872
_cell_angle_gamma  111.27873
_cell_volume       594.21405
_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 0.57897 0.84359 0.81734 1.00000
  Tb2 Tb 0.42103 0.15641 0.18266 1.00000
  Pm1 Pm 0.26188 0.47295 0.55200 1.00000
  Pm2 Pm 0.15868 0.68464 0.13218 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.84132 0.31536 0.86782 1.00000
  Pm5 Pm 0.73812 0.52705 0.44800 1.00000
  Tm1 Tm 0.94574 0.10278 0.28698 1.00000
  Tm2 Tm 0.10399 0.79004 0.92074 1.00000
  Tm3 Tm 0.63303 0.73820 0.02702 1.00000
  Tm4 Tm 0.21296 0.57810 0.34087 1.00000
  Tm5 Tm 0.68083 0.62979 0.23551 1.00000
  Tm6 Tm 0.52380 0.94757 0.60529 1.00000
  Tm7 Tm 0.47620 0.05243 0.39471 1.00000
  Tm8 Tm 0.78704 0.42190 0.65913 1.00000
  Tm9 Tm 0.31917 0.37021 0.76449 1.00000
  Tm10 Tm 0.89601 0.20996 0.07926 1.00000
  Tm11 Tm 0.36697 0.26180 0.97298 1.00000
  Tm12 Tm 0.05426 0.89722 0.71302 1.00000
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