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TbEr2ThSc4

Alexandria ALEX

Alex-ID: agm004863553 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbEr2ThSc4
Alex-ID
agm004863553
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.12
ų
Cell a
4.9305
Å
Cell b
4.9361
Å
Cell c
10.3738
Å
α angle
61.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2ThSc4
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-46.1794
eV
Raw total energy
-46.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9178
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

TbErTh2 Tb5Er Er2Th Sc

Computed at

2022-07-19 22:56:07.178952

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: agm004863553).

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 agm004863553
data_agm004863553
_cell_length_a     4.93048
_cell_length_b     4.93611
_cell_length_c     10.37381
_cell_angle_alpha  61.61598
_cell_angle_beta   89.99959
_cell_angle_gamma  89.99961
_cell_volume       222.11957
_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 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75230 0.74772 1.00000
  Sc2 Sc 1.00000 0.24771 0.25228 1.00000
  Sc3 Sc 0.50000 0.74772 0.25217 1.00000
  Sc4 Sc 0.50000 0.25228 0.74783 1.00000
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