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Tb3Pm3Er8

Alexandria ALEX

Alex-ID: agm005694603 · Space group: Immm (#71)

Basic Information

Formula
Tb3Pm3Er8
Alex-ID
agm005694603
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.77
ų
Cell a
5.6175
Å
Cell b
9.6336
Å
Cell c
9.6336
Å
α angle
101.94
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm3Er8
Tb
3.00 · 21.4%
Pm
3.00 · 21.4%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
0.1113
eV/atom
Corrected total energy
-63.0930
eV
Raw total energy
-63.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
22.3312
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Pm2Er7 Tb5Er4 Tb5Pm3

Computed at

2023-06-29 10:52:16.459887

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: agm005694603).

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 agm005694603
data_agm005694603
_cell_length_a     5.61746
_cell_length_b     9.63361
_cell_length_c     9.63361
_cell_angle_alpha  101.93712
_cell_angle_beta   73.00200
_cell_angle_gamma  73.00200
_cell_volume       451.77413
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.79743 0.20322 0.20322 1.00000
  Tb3 Tb 0.20257 0.79678 0.79678 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.81607 0.18393 1.00000
  Pm3 Pm 1.00000 0.18393 0.81607 1.00000
  Er1 Er 0.66053 0.11871 0.56029 1.00000
  Er2 Er 0.33947 0.88129 0.43971 1.00000
  Er3 Er 0.66053 0.56029 0.11871 1.00000
  Er4 Er 0.33947 0.43971 0.88129 1.00000
  Er5 Er 0.84189 0.76094 0.55505 1.00000
  Er6 Er 0.15811 0.23906 0.44495 1.00000
  Er7 Er 0.84189 0.55504 0.76094 1.00000
  Er8 Er 0.15811 0.44496 0.23906 1.00000
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