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Tb3PmPrEr

Alexandria ALEX

Alex-ID: agm005028166 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3PmPrEr
Alex-ID
agm005028166
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.85
ų
Cell a
5.9457
Å
Cell b
6.3229
Å
Cell c
11.9004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmPrEr
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
Pr
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.1162
eV/atom
Corrected total energy
-54.5945
eV
Raw total energy
-54.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
24.4799
Total magnetisation
-0.0206
μB

Additional Information

Prototype ID

ABCD3_480_spg63

Decomposition

Tb4PmPr3 Tb4Pm3Pr Tb5Pr Tb2PrEr6

Computed at

2022-07-07 05:59:35.028534

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: agm005028166).

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 agm005028166
data_agm005028166
_cell_length_a     5.94569
_cell_length_b     6.32294
_cell_length_c     11.90041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.04522
_cell_volume       394.85334
_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 0.67192 0.34384 0.50293 1.00000
  Tb2 Tb 0.32808 0.65616 0.49707 1.00000
  Tb3 Tb 0.32808 0.65616 0.00293 1.00000
  Tb4 Tb 0.67192 0.34384 0.99707 1.00000
  Tb5 Tb 0.17353 0.34706 0.75000 1.00000
  Tb6 Tb 0.82647 0.65294 0.25000 1.00000
  Pm1 Pm 0.49647 0.99295 0.75000 1.00000
  Pm2 Pm 0.50353 0.00705 0.25000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.82977 0.65953 0.75000 1.00000
  Er2 Er 0.17023 0.34047 0.25000 1.00000
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