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Tb2Dy2Er5

Alexandria ALEX

Alex-ID: agm010003402 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Dy2Er5
Alex-ID
agm010003402
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.86
ų
Cell a
4.9765
Å
Cell b
6.0902
Å
Cell c
10.5463
Å
α angle
95.53
°
β angle
103.52
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Er5
Tb
2.00 · 22.2%
Dy
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-41.0938
eV
Raw total energy
-41.0938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1056_spg12

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2024-05-15 19:10:24.448643

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: agm010003402).

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 agm010003402
data_agm010003402
_cell_length_a     4.97653
_cell_length_b     6.09024
_cell_length_c     10.54632
_cell_angle_alpha  95.53242
_cell_angle_beta   103.51775
_cell_angle_gamma  114.15063
_cell_volume       276.85994
_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 0.77742 0.44377 0.11117 1.00000
  Tb2 Tb 0.22258 0.55623 0.88883 1.00000
  Dy1 Dy 0.11136 0.77764 0.44486 1.00000
  Dy2 Dy 0.88864 0.22236 0.55514 1.00000
  Er1 Er 0.44437 0.11130 0.77736 1.00000
  Er2 Er 0.55563 0.88870 0.22264 1.00000
  Er3 Er 0.66646 0.66653 0.66664 1.00000
  Er4 Er 0.33354 0.33347 0.33336 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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