Navigation

HEAS Data Platform · Materials Science Database

Tb4Er7

Alexandria ALEX

Alex-ID: agm009059673 · Space group: Immm (#71)

Basic Information

Formula
Tb4Er7
Alex-ID
agm009059673
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
343.69
ų
Cell a
18.7203
Å
Cell b
18.7203
Å
Cell c
3.5339
Å
α angle
73.61
°
β angle
73.61
°
γ angle
16.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er7
Tb
4.00 · 36.4%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-50.1447
eV
Raw total energy
-50.1447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_69_spg12

Decomposition

Tb5Er4 TbEr2

Computed at

2024-05-10 18:45:46.205723

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: agm009059673).

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 agm009059673
data_agm009059673
_cell_length_a     18.72030
_cell_length_b     18.72030
_cell_length_c     3.53387
_cell_angle_alpha  73.61438
_cell_angle_beta   73.61438
_cell_angle_gamma  16.83065
_cell_volume       343.69436
_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 0.44818 0.44818 0.65759 1.00000
  Tb2 Tb 0.55182 0.55182 0.34241 1.00000
  Tb3 Tb 0.17641 0.17641 0.96961 1.00000
  Tb4 Tb 0.82359 0.82359 0.03039 1.00000
  Er1 Er 0.35529 0.35529 0.43562 1.00000
  Er2 Er 0.64471 0.64471 0.56438 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.90863 0.90863 0.27636 1.00000
  Er5 Er 0.73460 0.73460 0.79593 1.00000
  Er6 Er 0.26540 0.26540 0.20407 1.00000
  Er7 Er 0.09137 0.09137 0.72364 1.00000
Get direct link