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Tb2HoErZn2

Alexandria ALEX

Alex-ID: agm048123769 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tb2HoErZn2
Alex-ID
agm048123769
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
306.42
ų
Cell a
5.0180
Å
Cell b
6.7378
Å
Cell c
9.0629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoErZn2
Tb
4.00 · 33.3%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-44.6527
eV
Raw total energy
-44.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0953
eV
DOS at Fermi level
6.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_215_spg26

Decomposition

HoErZn2 Tb

Computed at

2024-12-09 22:11:36

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: agm048123769).

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 agm048123769
data_agm048123769
_cell_length_a     5.01796
_cell_length_b     6.73779
_cell_length_c     9.06291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.41694
_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 0.50000 0.02158 0.44410 1.00000
  Tb2 Tb 0.00000 0.34009 0.32405 1.00000
  Tb3 Tb 0.50000 0.52158 0.55590 1.00000
  Tb4 Tb 0.00000 0.84009 0.67595 1.00000
  Ho1 Ho 0.50000 0.17704 0.82842 1.00000
  Ho2 Ho 0.50000 0.67704 0.17158 1.00000
  Er1 Er 0.00000 0.99173 0.05568 1.00000
  Er2 Er 0.00000 0.49173 0.94432 1.00000
  Zn1 Zn 0.00000 0.28128 0.65203 1.00000
  Zn2 Zn 0.50000 0.23457 0.14865 1.00000
  Zn3 Zn 0.00000 0.78128 0.34797 1.00000
  Zn4 Zn 0.50000 0.73457 0.85135 1.00000
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