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TbY6Tm

Alexandria ALEX

Alex-ID: agm025285263 · Space group: P1 (#1)

Basic Information

Formula
TbY6Tm
Alex-ID
agm025285263
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
517.50
ų
Cell a
6.7173
Å
Cell b
7.2728
Å
Cell c
11.1571
Å
α angle
80.62
°
β angle
85.85
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY6Tm
Tb
2.00 · 12.5%
Y
12.00 · 75.0%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-95.7514
eV
Raw total energy
-95.7514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
29.4702
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC6_1533_spg1

Decomposition

Tb2Y7 Tb5Y Y5Tm

Computed at

2025-03-24 13:25:33

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: agm025285263).

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 agm025285263
data_agm025285263
_cell_length_a     6.71733
_cell_length_b     7.27277
_cell_length_c     11.15710
_cell_angle_alpha  80.61968
_cell_angle_beta   85.84790
_cell_angle_gamma  74.30811
_cell_volume       517.50300
_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 0.98003 0.56136 0.02002 1.00000
  Tb2 Tb 0.97743 0.06386 0.02045 1.00000
  Y1 Y 0.77032 0.18840 0.72895 1.00000
  Y2 Y 0.77066 0.68695 0.72908 1.00000
  Y3 Y 0.27020 0.18843 0.22869 1.00000
  Y4 Y 0.27052 0.68713 0.22876 1.00000
  Y5 Y 0.73039 0.31319 0.27000 1.00000
  Y6 Y 0.23015 0.31295 0.77079 1.00000
  Y7 Y 0.73101 0.81108 0.27154 1.00000
  Y8 Y 0.23057 0.81098 0.77235 1.00000
  Y9 Y 0.01963 0.93753 0.48046 1.00000
  Y10 Y 0.52166 0.93724 0.97963 1.00000
  Y11 Y 0.47639 0.06410 0.52046 1.00000
  Y12 Y 0.47892 0.56190 0.52000 1.00000
  Tm1 Tm 0.52200 0.43726 0.97899 1.00000
  Tm2 Tm 0.02011 0.43763 0.47983 1.00000
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