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Tb(PrEr2)2

Alexandria ALEX

Alex-ID: agm003441990 · Space group: Ima2 (#46)

Basic Information

Formula
Tb(PrEr2)2
Alex-ID
agm003441990
Elements
3
Sites
14
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
458.96
ų
Cell a
8.9143
Å
Cell b
8.9090
Å
Cell c
8.9101
Å
α angle
135.53
°
β angle
99.19
°
γ angle
97.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrEr2)2
Tb
2.00 · 14.3%
Pr
4.00 · 28.6%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
0.1851
eV/atom
Corrected total energy
-62.3114
eV
Raw total energy
-62.3114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
16.3313
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_1150_spg9

Decomposition

Tb(PrEr3)2 Tb2PrEr6 Pr

Computed at

2022-03-01 04:50:40.074553

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: agm003441990).

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 agm003441990
data_agm003441990
_cell_length_a     8.91435
_cell_length_b     8.90904
_cell_length_c     8.91006
_cell_angle_alpha  135.53275
_cell_angle_beta   99.18537
_cell_angle_gamma  97.23427
_cell_volume       458.95795
_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 0.09958 0.70662 0.60763 1.00000
  Tb2 Tb 0.15021 0.25821 0.10700 1.00000
  Pr1 Pr 0.65288 0.26071 0.60827 1.00000
  Pr2 Pr 0.59673 0.70513 0.10725 1.00000
  Pr3 Pr 0.62496 0.36560 0.24062 1.00000
  Pr4 Pr 0.12508 0.36893 0.74385 1.00000
  Er1 Er 0.87872 0.14509 0.26827 1.00000
  Er2 Er 0.37465 0.69691 0.32414 1.00000
  Er3 Er 0.87578 0.69955 0.82272 1.00000
  Er4 Er 0.77926 0.00150 0.72559 1.00000
  Er5 Er 0.27507 0.00487 0.22628 1.00000
  Er6 Er 0.37141 0.13923 0.76667 1.00000
  Er7 Er 0.47081 0.69613 0.72184 1.00000
  Er8 Er 0.97487 0.70151 0.22988 1.00000
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