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Tb2Pr(DyP2)3

Alexandria ALEX

Alex-ID: agm034011012 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr(DyP2)3
Alex-ID
agm034011012
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.42
ų
Cell a
9.0488
Å
Cell b
9.0488
Å
Cell c
8.0979
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(DyP2)3
Tb
2.00 · 16.7%
Pr
1.00 · 8.3%
Dy
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.5882
eV/atom
Corrected total energy
-79.3770
eV
Raw total energy
-79.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
1.3886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbDy3P4 PrP Tb3DyP4

Computed at

2025-04-01 15:55:46

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: agm034011012).

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 agm034011012
data_agm034011012
_cell_length_a     9.04876
_cell_length_b     9.04876
_cell_length_c     8.09785
_cell_angle_alpha  77.06184
_cell_angle_beta   102.93816
_cell_angle_gamma  154.14472
_cell_volume       281.42400
_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 0.16765 0.83235 0.33467 1.00000
  Tb2 Tb 0.83235 0.16765 0.66533 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16643 0.83357 0.83224 1.00000
  Dy3 Dy 0.83357 0.16643 0.16776 1.00000
  P1 P 0.66975 0.33025 0.08419 1.00000
  P2 P 0.33360 0.66640 0.41617 1.00000
  P3 P 0.33025 0.66975 0.91581 1.00000
  P4 P 0.99985 0.00015 0.74158 1.00000
  P5 P 0.00015 0.99985 0.25842 1.00000
  P6 P 0.66640 0.33360 0.58383 1.00000
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