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Tb2HoErSc4

Alexandria ALEX

Alex-ID: agm004863582 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tb2HoErSc4
Alex-ID
agm004863582
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
463.14
ų
Cell a
9.0711
Å
Cell b
9.0711
Å
Cell c
11.2533
Å
α angle
128.34
°
β angle
128.34
°
γ angle
88.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoErSc4
Tb
4.00 · 25.0%
Ho
2.00 · 12.5%
Er
2.00 · 12.5%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4742
eV/atom
Formation energy
0.4492
eV/atom
Corrected total energy
-80.2767
eV
Raw total energy
-80.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
34.3044
Total magnetisation
8.2060
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Tb2Ho Tb2HoEr6 Tb2HoSc5

Computed at

2022-07-19 23:37:27.637283

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: agm004863582).

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 agm004863582
data_agm004863582
_cell_length_a     9.07112
_cell_length_b     9.07112
_cell_length_c     11.25328
_cell_angle_alpha  128.33705
_cell_angle_beta   128.33714
_cell_angle_gamma  88.48268
_cell_volume       463.14037
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.99999 0.00000 1.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00001 1.00000
  Er2 Er 1.00000 0.50000 0.49999 1.00000
  Sc1 Sc 0.24871 0.75038 0.99954 1.00000
  Sc2 Sc 0.74962 0.25130 0.50046 1.00000
  Sc3 Sc 0.25038 0.74869 0.49954 1.00000
  Sc4 Sc 0.75131 0.24962 0.00046 1.00000
  Sc5 Sc 0.74973 0.74775 0.99805 1.00000
  Sc6 Sc 0.75225 0.75027 0.50196 1.00000
  Sc7 Sc 0.24775 0.24974 0.49804 1.00000
  Sc8 Sc 0.25026 0.25225 0.00196 1.00000
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