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Tb2Pr(DySc)2

Alexandria ALEX

Alex-ID: agm004557016 · Space group: Immm (#71)

Basic Information

Formula
Tb2Pr(DySc)2
Alex-ID
agm004557016
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.71
ų
Cell a
3.4338
Å
Cell b
11.7605
Å
Cell c
5.4512
Å
α angle
76.59
°
β angle
90.00
°
γ angle
98.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(DySc)2
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Dy
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-35.3751
eV
Raw total energy
-35.3751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.4370
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C2D2_200_spg71

Decomposition

Tb5Dy Tb2Pr3Dy Sc TbDy5

Computed at

2022-06-23 01:14:21.214759

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: agm004557016).

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 agm004557016
data_agm004557016
_cell_length_a     3.43378
_cell_length_b     11.76051
_cell_length_c     5.45123
_cell_angle_alpha  76.58742
_cell_angle_beta   90.00000
_cell_angle_gamma  98.39448
_cell_volume       211.70738
_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 0.57307 0.14615 0.92754 1.00000
  Tb2 Tb 0.42693 0.85385 0.07246 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.20792 0.41584 0.79275 1.00000
  Dy2 Dy 0.79208 0.58416 0.20725 1.00000
  Sc1 Sc 0.64564 0.29128 0.35530 1.00000
  Sc2 Sc 0.35436 0.70872 0.64470 1.00000
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