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Tb2HoEr4Tm

Alexandria ALEX

Alex-ID: agm034504657 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Tb2HoEr4Tm
Alex-ID
agm034504657
Elements
4
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
245.23
ų
Cell a
3.5275
Å
Cell b
6.1091
Å
Cell c
11.3798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoEr4Tm
Tb
2.00 · 25.0%
Ho
1.00 · 12.5%
Er
4.00 · 50.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-36.4937
eV
Raw total energy
-36.4937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
11.3620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_481_spg10

Decomposition

Er2Tm Er5Tm Tb2Ho

Computed at

2025-03-07 20:12:43

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: agm034504657).

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 agm034504657
data_agm034504657
_cell_length_a     3.52752
_cell_length_b     6.10906
_cell_length_c     11.37984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.23365
_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 0.36124 0.00000 1.00000
  Tb2 Tb 0.00000 0.19498 0.50000 1.00000
  Ho1 Ho 0.50000 0.69550 0.50000 1.00000
  Er1 Er 0.00000 0.52818 0.74984 1.00000
  Er2 Er 0.50000 0.02713 0.24856 1.00000
  Er3 Er 0.00000 0.52818 0.25016 1.00000
  Er4 Er 0.50000 0.02713 0.75144 1.00000
  Tm1 Tm 0.00000 0.86060 0.00000 1.00000
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