Navigation

HEAS Data Platform · Materials Science Database

Tb2Y2Er7

Alexandria ALEX

Alex-ID: agm008461574 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb2Y2Er7
Alex-ID
agm008461574
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
693.42
ų
Cell a
6.2491
Å
Cell b
8.3808
Å
Cell c
14.7105
Å
α angle
91.85
°
β angle
102.25
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y2Er7
Tb
4.00 · 18.2%
Y
4.00 · 18.2%
Er
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-108.2395
eV
Raw total energy
-108.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
37.1334
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C7_847_spg15

Decomposition

Tb5Er4 Tb3(YEr2)2 YEr5

Computed at

2025-01-25 09:34:09

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: agm008461574).

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 agm008461574
data_agm008461574
_cell_length_a     6.24914
_cell_length_b     8.38078
_cell_length_c     14.71049
_cell_angle_alpha  91.85105
_cell_angle_beta   102.25198
_cell_angle_gamma  111.86783
_cell_volume       693.42114
_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 0.90235 0.84111 0.79455 1.00000
  Tb2 Tb 0.73329 0.34100 0.29459 1.00000
  Tb3 Tb 0.26671 0.65900 0.70541 1.00000
  Tb4 Tb 0.09765 0.15889 0.20545 1.00000
  Y1 Y 0.99261 0.29359 0.52253 1.00000
  Y2 Y 0.17647 0.20655 0.97742 1.00000
  Y3 Y 0.82353 0.79345 0.02258 1.00000
  Y4 Y 0.00739 0.70641 0.47747 1.00000
  Er1 Er 0.64235 0.88631 0.56806 1.00000
  Er2 Er 0.55357 0.43056 0.84062 1.00000
  Er3 Er 0.62823 0.47661 0.61375 1.00000
  Er4 Er 0.91600 0.25013 0.74996 1.00000
  Er5 Er 0.81197 0.38612 0.06807 1.00000
  Er6 Er 0.71756 0.93037 0.34067 1.00000
  Er7 Er 0.46211 0.97665 0.11383 1.00000
  Er8 Er 0.53789 0.02335 0.88617 1.00000
  Er9 Er 0.28244 0.06963 0.65933 1.00000
  Er10 Er 0.18803 0.61388 0.93193 1.00000
  Er11 Er 0.08400 0.74987 0.25004 1.00000
  Er12 Er 0.37177 0.52339 0.38625 1.00000
  Er13 Er 0.44643 0.56944 0.15938 1.00000
  Er14 Er 0.35765 0.11369 0.43194 1.00000
Get direct link