Navigation

HEAS Data Platform · Materials Science Database

TbHo3ErSc

Alexandria ALEX

Alex-ID: agm005027240 · Space group: Cmcm (#63)

Basic Information

Formula
TbHo3ErSc
Alex-ID
agm005027240
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
358.93
ų
Cell a
4.9236
Å
Cell b
7.7919
Å
Cell c
9.8609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3ErSc
Tb
2.00 · 16.7%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-58.0881
eV
Raw total energy
-58.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
17.0837
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD3_465_spg63

Decomposition

Tb2Ho5Er2 Ho7Er2 HoEr5 Tb2HoSc5

Computed at

2022-07-07 06:33:25.714023

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: agm005027240).

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 agm005027240
data_agm005027240
_cell_length_a     4.92365
_cell_length_b     7.79188
_cell_length_c     9.86086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.41802
_cell_volume       358.92819
_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 0.49781 0.99561 0.75000 1.00000
  Tb2 Tb 0.50219 0.00439 0.25000 1.00000
  Ho1 Ho 0.66726 0.33452 0.49955 1.00000
  Ho2 Ho 0.33274 0.66548 0.50045 1.00000
  Ho3 Ho 0.33274 0.66548 0.99955 1.00000
  Ho4 Ho 0.66726 0.33452 0.00045 1.00000
  Ho5 Ho 0.16889 0.33777 0.75000 1.00000
  Ho6 Ho 0.83111 0.66223 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.83260 0.66519 0.75000 1.00000
  Sc2 Sc 0.16740 0.33481 0.25000 1.00000
Get direct link