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TbPr2(Y2Tm)2

Alexandria ALEX

Alex-ID: agm004569262 · Space group: P-1 (#2)

Basic Information

Formula
TbPr2(Y2Tm)2
Alex-ID
agm004569262
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.52
ų
Cell a
6.2075
Å
Cell b
9.4768
Å
Cell c
8.0067
Å
α angle
120.38
°
β angle
130.25
°
γ angle
56.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2(Y2Tm)2
Tb
1.00 · 11.1%
Pr
2.00 · 22.2%
Y
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-48.7970
eV
Raw total energy
-48.7970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_221_spg2

Decomposition

Tb5Pr TbTm5 PrY2 YTm2

Computed at

2022-06-20 09:29:36.864223

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: agm004569262).

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 agm004569262
data_agm004569262
_cell_length_a     6.20753
_cell_length_b     9.47680
_cell_length_c     8.00665
_cell_angle_alpha  120.38430
_cell_angle_beta   130.25007
_cell_angle_gamma  56.94716
_cell_volume       292.52378
_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 0.00000 1.00000
  Pr1 Pr 0.33497 0.66618 0.66995 1.00000
  Pr2 Pr 0.66503 0.33382 0.33005 1.00000
  Y1 Y 0.78129 0.88753 0.22259 1.00000
  Y2 Y 0.55599 0.77808 0.44394 1.00000
  Y3 Y 0.21871 0.11247 0.77741 1.00000
  Y4 Y 0.44401 0.22192 0.55606 1.00000
  Tm1 Tm 0.88704 0.44442 0.10879 1.00000
  Tm2 Tm 0.11296 0.55558 0.89121 1.00000
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