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Tb2HoErTl2

Alexandria ALEX

Alex-ID: agm047358671 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tb2HoErTl2
Alex-ID
agm047358671
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
344.82
ų
Cell a
5.0891
Å
Cell b
6.7831
Å
Cell c
9.9889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoErTl2
Tb
4.00 · 33.3%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2659
eV/atom
Corrected total energy
-49.4682
eV
Raw total energy
-49.4682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_568_spg6

Decomposition

Tb3Er2Tl3 Ho7Er2 Ho9Tl4 Tb5Tl3

Computed at

2025-01-16 08:16:57

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: agm047358671).

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 agm047358671
data_agm047358671
_cell_length_a     5.08912
_cell_length_b     6.78311
_cell_length_c     9.98891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.81815
_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 0.05381 0.95968 1.00000
  Tb2 Tb 0.00000 0.33192 0.81155 1.00000
  Tb3 Tb 0.50000 0.55381 0.04032 1.00000
  Tb4 Tb 0.00000 0.83192 0.18845 1.00000
  Ho1 Ho 0.50000 0.18185 0.31442 1.00000
  Ho2 Ho 0.50000 0.68185 0.68558 1.00000
  Er1 Er 0.00000 0.96227 0.54049 1.00000
  Er2 Er 0.00000 0.46227 0.45951 1.00000
  Tl1 Tl 0.00000 0.30029 0.13644 1.00000
  Tl2 Tl 0.50000 0.21562 0.63204 1.00000
  Tl3 Tl 0.00000 0.80029 0.86356 1.00000
  Tl4 Tl 0.50000 0.71562 0.36796 1.00000
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