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Tb8Pm3Tm

Alexandria ALEX

Alex-ID: agm005961584 · Space group: Immm (#71)

Basic Information

Formula
Tb8Pm3Tm
Alex-ID
agm005961584
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
420.11
ų
Cell a
8.6742
Å
Cell b
8.6742
Å
Cell c
8.6742
Å
α angle
97.25
°
β angle
136.03
°
γ angle
98.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Pm3Tm
Tb
8.00 · 66.7%
Pm
3.00 · 25.0%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3070
eV/atom
Formation energy
0.3016
eV/atom
Corrected total energy
-52.1630
eV
Raw total energy
-52.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
15.4081
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Tb5Tm4 Tb5Tm Tb5Pm3

Computed at

2023-09-12 07:44:19

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: agm005961584).

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 agm005961584
data_agm005961584
_cell_length_a     8.67420
_cell_length_b     8.67420
_cell_length_c     8.67420
_cell_angle_alpha  97.25450
_cell_angle_beta   136.03334
_cell_angle_gamma  98.85760
_cell_volume       420.10546
_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 0.49674 0.24317 0.25346 1.00000
  Tb2 Tb 0.50326 0.75672 0.74643 1.00000
  Tb3 Tb 0.01029 0.75683 0.25357 1.00000
  Tb4 Tb 0.98971 0.24328 0.74654 1.00000
  Tb5 Tb 0.16668 0.41567 0.24921 1.00000
  Tb6 Tb 0.83332 0.08254 0.24900 1.00000
  Tb7 Tb 0.83354 0.58433 0.75100 1.00000
  Tb8 Tb 0.16646 0.91746 0.75079 1.00000
  Pm1 Pm 0.50000 0.75430 0.25430 1.00000
  Pm2 Pm 0.50000 0.24570 0.74570 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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