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TbPr3YEr

Alexandria ALEX

Alex-ID: agm019837992 · Space group: Cmcm (#63)

Basic Information

Formula
TbPr3YEr
Alex-ID
agm019837992
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
405.82
ų
Cell a
9.6143
Å
Cell b
9.6143
Å
Cell c
11.7698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3YEr
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Y
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-60.0310
eV
Raw total energy
-60.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
14.1547
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Tb5Pr3 Tb2PrEr6 PrY2 Pr

Computed at

2025-01-25 10:32:49

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: agm019837992).

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 agm019837992
data_agm019837992
_cell_length_a     9.61432
_cell_length_b     9.61432
_cell_length_c     11.76984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.09814
_cell_volume       405.82336
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33392 0.66608 0.49658 1.00000
  Pr2 Pr 0.66608 0.33392 0.50342 1.00000
  Pr3 Pr 0.66608 0.33392 0.99658 1.00000
  Pr4 Pr 0.33392 0.66608 0.00342 1.00000
  Pr5 Pr 0.88867 0.11133 0.75000 1.00000
  Pr6 Pr 0.11133 0.88867 0.25000 1.00000
  Y1 Y 0.55602 0.44398 0.75000 1.00000
  Y2 Y 0.44398 0.55602 0.25000 1.00000
  Er1 Er 0.22113 0.77887 0.75000 1.00000
  Er2 Er 0.77887 0.22113 0.25000 1.00000
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