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Tb5(PmEr)2

Alexandria ALEX

Alex-ID: agm009493402 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(PmEr)2
Alex-ID
agm009493402
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.76
ų
Cell a
6.1901
Å
Cell b
6.1734
Å
Cell c
9.4326
Å
α angle
89.87
°
β angle
109.13
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmEr)2
Tb
5.00 · 55.6%
Pm
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-41.6424
eV
Raw total energy
-41.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5316
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_491_spg2

Decomposition

Pm2Er7 Tb5Er4 Tb5Pm3

Computed at

2024-05-12 13:11:01.990346

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: agm009493402).

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 agm009493402
data_agm009493402
_cell_length_a     6.19013
_cell_length_b     6.17343
_cell_length_c     9.43259
_cell_angle_alpha  89.87306
_cell_angle_beta   109.12789
_cell_angle_gamma  120.10722
_cell_volume       288.75732
_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 0.44604 0.89025 0.66910 1.00000
  Tb2 Tb 0.55396 0.10975 0.33090 1.00000
  Tb3 Tb 0.11223 0.22240 0.66851 1.00000
  Tb4 Tb 0.88777 0.77760 0.33149 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.22055 0.44409 0.33139 1.00000
  Pm2 Pm 0.77945 0.55591 0.66861 1.00000
  Er1 Er 0.33387 0.66724 0.99973 1.00000
  Er2 Er 0.66613 0.33276 0.00027 1.00000
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