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HEAS Data Platform · Materials Science Database

Tb2Er2Tm2Zn

Alexandria ALEX

Alex-ID: agm018105437 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Er2Tm2Zn
Alex-ID
agm018105437
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.48
ų
Cell a
3.5315
Å
Cell b
3.5315
Å
Cell c
16.1899
Å
α angle
83.72
°
β angle
96.28
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er2Tm2Zn
Tb
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.0752
eV/atom
Corrected total energy
-29.1380
eV
Raw total energy
-29.1380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.1884
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb5Er Tb3(Er2Tm)2 ErTmZn2 ErTm5

Computed at

2025-05-18 22:16:22

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: agm018105437).

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 agm018105437
data_agm018105437
_cell_length_a     3.53152
_cell_length_b     3.53152
_cell_length_c     16.18989
_cell_angle_alpha  83.72430
_cell_angle_beta   96.27570
_cell_angle_gamma  89.91197
_cell_volume       199.48277
_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 0.94346 0.05654 0.88707 1.00000
  Tb2 Tb 0.05654 0.94346 0.11293 1.00000
  Er1 Er 0.63587 0.36413 0.27148 1.00000
  Er2 Er 0.36413 0.63587 0.72852 1.00000
  Tm1 Tm 0.78816 0.21184 0.57664 1.00000
  Tm2 Tm 0.21184 0.78816 0.42336 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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