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Tb5PrYEr2

Alexandria ALEX

Alex-ID: agm005146563 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb5PrYEr2
Alex-ID
agm005146563
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
596.71
ų
Cell a
5.6124
Å
Cell b
10.3841
Å
Cell c
10.6344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PrYEr2
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Y
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
0.1612
eV/atom
Corrected total energy
-84.1678
eV
Raw total energy
-84.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
28.2331
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb5Er4 Tb5Pr PrY2

Computed at

2023-01-19 22:12:45.348710

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: agm005146563).

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 agm005146563
data_agm005146563
_cell_length_a     5.61242
_cell_length_b     10.38406
_cell_length_c     10.63443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.67867
_cell_volume       596.71109
_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 0.39420 0.78841 0.02522 1.00000
  Tb2 Tb 0.71883 0.43766 0.80605 1.00000
  Tb3 Tb 0.47795 0.95591 0.73850 1.00000
  Tb4 Tb 0.29983 0.59965 0.70695 1.00000
  Tb5 Tb 0.98309 0.96618 0.52602 1.00000
  Tb6 Tb 0.60580 0.21159 0.52522 1.00000
  Tb7 Tb 0.28117 0.56234 0.30605 1.00000
  Tb8 Tb 0.52205 0.04409 0.23850 1.00000
  Tb9 Tb 0.70017 0.40035 0.20695 1.00000
  Tb10 Tb 0.01691 0.03382 0.02602 1.00000
  Pr1 Pr 0.79790 0.59580 0.51106 1.00000
  Pr2 Pr 0.20210 0.40420 0.01106 1.00000
  Y1 Y 0.58661 0.17322 0.95379 1.00000
  Y2 Y 0.41339 0.82678 0.45379 1.00000
  Er1 Er 0.88603 0.77206 0.81912 1.00000
  Er2 Er 0.10904 0.21809 0.73725 1.00000
  Er3 Er 0.11397 0.22794 0.31912 1.00000
  Er4 Er 0.89096 0.78191 0.23725 1.00000
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