Navigation

HEAS Data Platform · Materials Science Database

Tb4Er4Tm3

Alexandria ALEX

Alex-ID: agm005704794 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb4Er4Tm3
Alex-ID
agm005704794
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.51
ų
Cell a
3.5233
Å
Cell b
11.0333
Å
Cell c
10.6881
Å
α angle
121.07
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er4Tm3
Tb
4.00 · 36.4%
Er
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
0.1885
eV/atom
Corrected total energy
-48.1213
eV
Raw total energy
-48.1213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-06-30 00:56:32.316968

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: agm005704794).

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 agm005704794
data_agm005704794
_cell_length_a     3.52334
_cell_length_b     11.03331
_cell_length_c     10.68806
_cell_angle_alpha  121.07466
_cell_angle_beta   99.27485
_cell_angle_gamma  89.99942
_cell_volume       349.50772
_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 0.77673 0.27828 0.55655 1.00000
  Tb2 Tb 0.22327 0.72172 0.44345 1.00000
  Tb3 Tb 0.50001 0.79611 1.00000 1.00000
  Tb4 Tb 0.49999 0.20389 0.00000 1.00000
  Er1 Er 0.67193 0.42970 0.33971 1.00000
  Er2 Er 0.32808 0.08998 0.66029 1.00000
  Er3 Er 0.32807 0.57030 0.66029 1.00000
  Er4 Er 0.67192 0.91002 0.33971 1.00000
  Tm1 Tm 0.89023 0.89083 0.78166 1.00000
  Tm2 Tm 0.10977 0.10917 0.21834 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
Get direct link