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Tb2Y12Th

Alexandria ALEX

Alex-ID: agm005777052 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Tb2Y12Th
Alex-ID
agm005777052
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
995.85
ų
Cell a
6.7128
Å
Cell b
6.7128
Å
Cell c
24.7727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y12Th
Tb
4.00 · 13.3%
Y
24.00 · 80.0%
Th
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
0.1849
eV/atom
Corrected total energy
-182.9406
eV
Raw total energy
-182.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
52.8451
Total magnetisation
0.0150
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

TbY15 Tb2Y7 Y2Th

Computed at

2023-07-18 11:45:34.841532

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: agm005777052).

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 agm005777052
data_agm005777052
_cell_length_a     6.71278
_cell_length_b     6.71278
_cell_length_c     24.77274
_cell_angle_alpha  89.99989
_cell_angle_beta   89.99989
_cell_angle_gamma  116.86163
_cell_volume       995.84604
_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 0.50000 1.00000 0.26533 1.00000
  Tb2 Tb 1.00000 0.50000 0.26920 1.00000
  Tb3 Tb 0.00000 0.50000 0.73467 1.00000
  Tb4 Tb 0.50000 0.00000 0.73080 1.00000
  Y1 Y 0.50000 0.50000 0.80078 1.00000
  Y2 Y 0.00000 0.00000 0.80078 1.00000
  Y3 Y 0.75066 0.74934 0.92438 1.00000
  Y4 Y 0.25050 0.75050 0.87387 1.00000
  Y5 Y 1.00000 1.00000 0.32629 1.00000
  Y6 Y 0.24950 0.74950 0.12613 1.00000
  Y7 Y 0.76013 0.26013 0.58738 1.00000
  Y8 Y 0.50000 0.50000 0.32629 1.00000
  Y9 Y 0.24934 0.25066 0.92438 1.00000
  Y10 Y 0.74934 0.75066 0.07562 1.00000
  Y11 Y 0.26407 0.23593 0.56110 1.00000
  Y12 Y 0.73987 0.23987 0.41262 1.00000
  Y13 Y 0.00000 0.00000 0.67371 1.00000
  Y14 Y 0.23593 0.26407 0.43890 1.00000
  Y15 Y 0.25066 0.24934 0.07562 1.00000
  Y16 Y 0.76407 0.73593 0.43890 1.00000
  Y17 Y 0.73593 0.76407 0.56110 1.00000
  Y18 Y 1.00000 1.00000 0.19922 1.00000
  Y19 Y 0.23987 0.73987 0.58738 1.00000
  Y20 Y 0.50000 0.50000 0.67371 1.00000
  Y21 Y 0.74950 0.24950 0.87387 1.00000
  Y22 Y 0.50000 0.50000 0.19922 1.00000
  Y23 Y 0.26013 0.76013 0.41262 1.00000
  Y24 Y 0.75050 0.25050 0.12613 1.00000
  Th1 Th 0.50000 0.00000 0.99973 1.00000
  Th2 Th 1.00000 0.50000 0.00027 1.00000
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