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Tb4YEr3

Alexandria ALEX

Alex-ID: agm005908751 · Space group: Cmmm (#65)

Basic Information

Formula
Tb4YEr3
Alex-ID
agm005908751
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.08
ų
Cell a
5.6127
Å
Cell b
3.5708
Å
Cell c
13.2282
Å
α angle
90.01
°
β angle
102.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4YEr3
Y
1.00 · 12.5%
Tb
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
0.2126
eV/atom
Corrected total energy
-36.9804
eV
Raw total energy
-36.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.8172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_438_spg65

Decomposition

Tb5Er4 Tb3(YEr2)2 Tb5Y

Computed at

2023-10-08 19:13:51.247841

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: agm005908751).

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 agm005908751
data_agm005908751
_cell_length_a     5.61268
_cell_length_b     3.57082
_cell_length_c     13.22824
_cell_angle_alpha  90.01297
_cell_angle_beta   102.24820
_cell_angle_gamma  90.00000
_cell_volume       259.08366
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.60393 0.50014 0.20787 1.00000
  Tb2 Tb 0.39607 0.49986 0.79213 1.00000
  Tb3 Tb 0.27652 0.49930 0.55304 1.00000
  Tb4 Tb 0.72348 0.50070 0.44696 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.84594 0.99964 0.69189 1.00000
  Er3 Er 0.15406 0.00036 0.30811 1.00000
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