Navigation

HEAS Data Platform · Materials Science Database

Tb2Pm2Tm5

Alexandria ALEX

Alex-ID: agm009587205 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2Tm5
Alex-ID
agm009587205
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.85
ų
Cell a
9.4362
Å
Cell b
9.4362
Å
Cell c
8.7818
Å
α angle
76.53
°
β angle
76.53
°
γ angle
21.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Tm5
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Tm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-41.1024
eV
Raw total energy
-41.1024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_274_spg12

Decomposition

PmTm2 Tb5Pm3 TbTm5

Computed at

2024-05-05 05:58:24.785385

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: agm009587205).

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 agm009587205
data_agm009587205
_cell_length_a     9.43623
_cell_length_b     9.43623
_cell_length_c     8.78178
_cell_angle_alpha  76.52506
_cell_angle_beta   76.52506
_cell_angle_gamma  21.86110
_cell_volume       282.84663
_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 0.33305 0.33305 0.49940 1.00000
  Tb2 Tb 0.66695 0.66695 0.50060 1.00000
  Pm1 Pm 0.59215 0.59215 0.16545 1.00000
  Pm2 Pm 0.40785 0.40785 0.83455 1.00000
  Tm1 Tm 0.74054 0.74054 0.83373 1.00000
  Tm2 Tm 0.25946 0.25946 0.16627 1.00000
  Tm3 Tm 0.92473 0.92473 0.16767 1.00000
  Tm4 Tm 0.07527 0.07527 0.83233 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
Get direct link