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TbY7Er4

Alexandria ALEX

Alex-ID: agm003665530 · Space group: C2/m (#12)

Basic Information

Formula
TbY7Er4
Alex-ID
agm003665530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.47
ų
Cell a
5.8436
Å
Cell b
11.6004
Å
Cell c
6.6854
Å
α angle
83.27
°
β angle
64.08
°
γ angle
75.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY7Er4
Tb
1.00 · 8.3%
Y
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3070
eV/atom
Formation energy
0.3009
eV/atom
Corrected total energy
-64.5148
eV
Raw total energy
-64.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.8163
Total magnetisation
0.3330
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2022-04-28 09:12:10.704187

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: agm003665530).

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 agm003665530
data_agm003665530
_cell_length_a     5.84365
_cell_length_b     11.60040
_cell_length_c     6.68545
_cell_angle_alpha  83.26851
_cell_angle_beta   64.08468
_cell_angle_gamma  75.41165
_cell_volume       394.46905
_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
  Y1 Y 0.78860 0.92342 0.49938 1.00000
  Y2 Y 0.21140 0.07658 0.50062 1.00000
  Y3 Y 0.06074 0.67946 0.19907 1.00000
  Y4 Y 0.93926 0.32054 0.80093 1.00000
  Y5 Y 0.36529 0.50127 0.76814 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63471 0.49873 0.23186 1.00000
  Er1 Er 0.63888 0.22540 0.49685 1.00000
  Er2 Er 0.36112 0.77460 0.50315 1.00000
  Er3 Er 0.75497 0.68203 0.80803 1.00000
  Er4 Er 0.24503 0.31797 0.19197 1.00000
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