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TbY2Tm3

Alexandria ALEX

Alex-ID: agm021353705 · Space group: Cmcm (#63)

Basic Information

Formula
TbY2Tm3
Alex-ID
agm021353705
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.55
ų
Cell a
9.3590
Å
Cell b
9.3590
Å
Cell c
11.4067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Tm3
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-61.8930
eV
Raw total energy
-61.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.1994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6343_spg63

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2025-03-02 05:22:23

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: agm021353705).

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 agm021353705
data_agm021353705
_cell_length_a     9.35904
_cell_length_b     9.35904
_cell_length_c     11.40673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16916
_cell_volume       371.54556
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.55470 0.44530 0.25000 1.00000
  Y2 Y 0.44530 0.55470 0.75000 1.00000
  Y3 Y 0.22209 0.77791 0.25000 1.00000
  Y4 Y 0.77791 0.22209 0.75000 1.00000
  Tm1 Tm 0.33320 0.66680 0.00188 1.00000
  Tm2 Tm 0.66680 0.33320 0.99812 1.00000
  Tm3 Tm 0.66680 0.33320 0.50188 1.00000
  Tm4 Tm 0.33320 0.66680 0.49812 1.00000
  Tm5 Tm 0.88781 0.11219 0.25000 1.00000
  Tm6 Tm 0.11219 0.88781 0.75000 1.00000
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