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Tb3Y(Er3Tm)2

Alexandria ALEX

Alex-ID: agm004634026 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y(Er3Tm)2
Alex-ID
agm004634026
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.47
ų
Cell a
6.0989
Å
Cell b
6.0989
Å
Cell c
11.6701
Å
α angle
94.99
°
β angle
94.99
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y(Er3Tm)2
Tb
3.00 · 25.0%
Y
1.00 · 8.3%
Er
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-56.4102
eV
Raw total energy
-56.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.8343
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb5Y Er2Tm Er5Tm Y5Er

Computed at

2022-06-30 23:42:18.526050

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: agm004634026).

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 agm004634026
data_agm004634026
_cell_length_a     6.09893
_cell_length_b     6.09893
_cell_length_c     11.67009
_cell_angle_alpha  94.98706
_cell_angle_beta   94.98706
_cell_angle_gamma  119.93200
_cell_volume       370.47436
_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 0.16672 0.83328 0.50000 1.00000
  Tb2 Tb 0.83328 0.16672 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.91710 0.58277 0.75118 1.00000
  Er2 Er 0.74856 0.74856 0.24877 1.00000
  Er3 Er 0.08290 0.41723 0.24882 1.00000
  Er4 Er 0.58277 0.91710 0.75118 1.00000
  Er5 Er 0.25144 0.25144 0.75123 1.00000
  Er6 Er 0.41723 0.08290 0.24882 1.00000
  Tm1 Tm 0.33331 0.66669 0.00000 1.00000
  Tm2 Tm 0.66669 0.33331 0.00000 1.00000
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