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Tb6PrSmY2

Alexandria ALEX

Alex-ID: agm004978281 · Space group: C2/c (#15)

Basic Information

Formula
Tb6PrSmY2
Alex-ID
agm004978281
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
662.97
ų
Cell a
9.4866
Å
Cell b
8.8569
Å
Cell c
8.8569
Å
α angle
116.41
°
β angle
93.10
°
γ angle
93.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PrSmY2
Tb
12.00 · 60.0%
Pr
2.00 · 10.0%
Sm
2.00 · 10.0%
Y
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-97.9069
eV
Raw total energy
-97.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
29.8662
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb4PrSm3 PrSmY4 Tb5Y Tb5Pr

Computed at

2022-08-05 22:02:59.924625

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: agm004978281).

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 agm004978281
data_agm004978281
_cell_length_a     9.48658
_cell_length_b     8.85690
_cell_length_c     8.85690
_cell_angle_alpha  116.41376
_cell_angle_beta   93.09643
_cell_angle_gamma  93.09643
_cell_volume       662.97189
_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 0.05833 0.11151 0.75906 1.00000
  Tb2 Tb 0.44167 0.24094 0.88849 1.00000
  Tb3 Tb 0.94167 0.88849 0.24094 1.00000
  Tb4 Tb 0.55833 0.75906 0.11151 1.00000
  Tb5 Tb 0.31917 0.98452 0.43920 1.00000
  Tb6 Tb 0.18083 0.56080 0.01548 1.00000
  Tb7 Tb 0.68083 0.01548 0.56080 1.00000
  Tb8 Tb 0.81917 0.43920 0.98452 1.00000
  Tb9 Tb 0.11515 0.70645 0.47801 1.00000
  Tb10 Tb 0.38485 0.52199 0.29355 1.00000
  Tb11 Tb 0.88485 0.29355 0.52199 1.00000
  Tb12 Tb 0.61515 0.47801 0.70645 1.00000
  Pr1 Pr 0.25000 0.40798 0.59202 1.00000
  Pr2 Pr 0.75000 0.59202 0.40798 1.00000
  Sm1 Sm 0.25000 0.96383 0.03617 1.00000
  Sm2 Sm 0.75000 0.03617 0.96383 1.00000
  Y1 Y 0.44907 0.80106 0.70305 1.00000
  Y2 Y 0.05093 0.29695 0.19894 1.00000
  Y3 Y 0.55093 0.19894 0.29695 1.00000
  Y4 Y 0.94907 0.70305 0.80106 1.00000
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