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Tb5Y12Tm

Alexandria ALEX

Alex-ID: agm067298317 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Y12Tm
Alex-ID
agm067298317
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
577.41
ų
Cell a
6.2274
Å
Cell b
6.2274
Å
Cell c
17.3168
Å
α angle
86.57
°
β angle
93.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y12Tm
Tb
5.00 · 27.8%
Y
12.00 · 66.7%
Tm
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-105.2094
eV
Raw total energy
-105.2094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
24.0047
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_18_spg12

Decomposition

Tb2Y7 Tb5Y Y5Tm

Computed at

2024-12-04 17:01:03

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: agm067298317).

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 agm067298317
data_agm067298317
_cell_length_a     6.22744
_cell_length_b     6.22744
_cell_length_c     17.31677
_cell_angle_alpha  86.56572
_cell_angle_beta   93.43428
_cell_angle_gamma  60.00224
_cell_volume       577.41411
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.16681 0.16681 0.00000 1.00000
  Tb3 Tb 0.83319 0.83319 0.00000 1.00000
  Tb4 Tb 0.66667 0.66667 0.50000 1.00000
  Tb5 Tb 0.33333 0.33333 0.50000 1.00000
  Y1 Y 0.11120 0.88880 0.83284 1.00000
  Y2 Y 0.88880 0.11120 0.16716 1.00000
  Y3 Y 0.38826 0.61174 0.66646 1.00000
  Y4 Y 0.61174 0.38826 0.33354 1.00000
  Y5 Y 0.05573 0.27680 0.66645 1.00000
  Y6 Y 0.27680 0.05573 0.33355 1.00000
  Y7 Y 0.72320 0.94427 0.66645 1.00000
  Y8 Y 0.94427 0.72320 0.33355 1.00000
  Y9 Y 0.22219 0.44445 0.16720 1.00000
  Y10 Y 0.55555 0.77781 0.16720 1.00000
  Y11 Y 0.44445 0.22219 0.83280 1.00000
  Y12 Y 0.77781 0.55555 0.83280 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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