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Tb(YEr)2

Alexandria ALEX

Alex-ID: agm003386576 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb(YEr)2
Alex-ID
agm003386576
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
630.47
ų
Cell a
6.1611
Å
Cell b
7.1195
Å
Cell c
14.5176
Å
α angle
90.00
°
β angle
98.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YEr)2
Tb
4.00 · 20.0%
Y
8.00 · 40.0%
Er
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-106.5024
eV
Raw total energy
-106.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.6645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1551_spg14

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2022-02-12 03:48:37.625531

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: agm003386576).

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 agm003386576
data_agm003386576
_cell_length_a     6.16108
_cell_length_b     7.11948
_cell_length_c     14.51760
_cell_angle_alpha  90.00000
_cell_angle_beta   98.08238
_cell_angle_gamma  90.00000
_cell_volume       630.47012
_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 0.35058 0.37522 0.30116 1.00000
  Tb2 Tb 0.64942 0.62478 0.69884 1.00000
  Tb3 Tb 0.85058 0.12478 0.30116 1.00000
  Tb4 Tb 0.14942 0.87522 0.69884 1.00000
  Y1 Y 0.61692 0.37515 0.10070 1.00000
  Y2 Y 0.11692 0.12485 0.10070 1.00000
  Y3 Y 0.88308 0.87515 0.89930 1.00000
  Y4 Y 0.38308 0.62485 0.89930 1.00000
  Y5 Y 0.85317 0.62539 0.30092 1.00000
  Y6 Y 0.35317 0.87461 0.30092 1.00000
  Y7 Y 0.64683 0.12539 0.69908 1.00000
  Y8 Y 0.14683 0.37461 0.69908 1.00000
  Er1 Er 0.61683 0.87486 0.10055 1.00000
  Er2 Er 0.11683 0.62514 0.10055 1.00000
  Er3 Er 0.88317 0.37486 0.89945 1.00000
  Er4 Er 0.38317 0.12514 0.89945 1.00000
  Er5 Er 0.74889 0.37503 0.49965 1.00000
  Er6 Er 0.24889 0.12497 0.49965 1.00000
  Er7 Er 0.75111 0.87503 0.50035 1.00000
  Er8 Er 0.25111 0.62497 0.50035 1.00000
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