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Tb2Pm2Tm3

Alexandria ALEX

Alex-ID: agm009770529 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2Tm3
Alex-ID
agm009770529
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.94
ų
Cell a
6.1360
Å
Cell b
6.1360
Å
Cell c
10.6906
Å
α angle
84.29
°
β angle
95.71
°
γ angle
146.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Tm3
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-32.0215
eV
Raw total energy
-32.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

PmTm2 Tb5Pm3 TbTm5

Computed at

2025-05-26 01:11:46

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: agm009770529).

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 agm009770529
data_agm009770529
_cell_length_a     6.13604
_cell_length_b     6.13604
_cell_length_c     10.69064
_cell_angle_alpha  84.29472
_cell_angle_beta   95.70528
_cell_angle_gamma  146.33169
_cell_volume       221.94024
_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 0.57095 0.42905 0.28791 1.00000
  Tb2 Tb 0.42905 0.57095 0.71209 1.00000
  Pm1 Pm 0.28603 0.71397 0.14561 1.00000
  Pm2 Pm 0.71397 0.28603 0.85439 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14295 0.85705 0.57007 1.00000
  Tm3 Tm 0.85705 0.14295 0.42993 1.00000
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