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TbDyEr2Tm

Alexandria ALEX

Alex-ID: agm047400465 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbDyEr2Tm
Alex-ID
agm047400465
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.24
ų
Cell a
6.2280
Å
Cell b
5.5626
Å
Cell c
9.5099
Å
α angle
90.00
°
β angle
109.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyEr2Tm
Tb
2.00 · 20.0%
Dy
2.00 · 20.0%
Er
4.00 · 40.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-45.6486
eV
Raw total energy
-45.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9095
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

TbDy5 Er2Tm Tb5Dy

Computed at

2025-03-02 04:35:59

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: agm047400465).

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 agm047400465
data_agm047400465
_cell_length_a     6.22804
_cell_length_b     5.56261
_cell_length_c     9.50987
_cell_angle_alpha  90.00000
_cell_angle_beta   109.14334
_cell_angle_gamma  90.00000
_cell_volume       311.24248
_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 0.36610 0.75000 0.39899 1.00000
  Tb2 Tb 0.63390 0.25000 0.60101 1.00000
  Dy1 Dy 0.16723 0.75000 0.99956 1.00000
  Dy2 Dy 0.83277 0.25000 0.00044 1.00000
  Er1 Er 0.03312 0.25000 0.39974 1.00000
  Er2 Er 0.43440 0.25000 0.19964 1.00000
  Er3 Er 0.96688 0.75000 0.60026 1.00000
  Er4 Er 0.56560 0.75000 0.80036 1.00000
  Tm1 Tm 0.76631 0.75000 0.19999 1.00000
  Tm2 Tm 0.23369 0.25000 0.80001 1.00000
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