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Tb2ErScSb4

Alexandria ALEX

Alex-ID: agm004841127 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2ErScSb4
Alex-ID
agm004841127
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
230.35
ų
Cell a
4.3381
Å
Cell b
7.5080
Å
Cell c
7.5023
Å
α angle
109.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErScSb4
Tb
2.00 · 25.0%
Er
1.00 · 12.5%
Sc
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.0717
eV/atom
Corrected total energy
-45.2224
eV
Raw total energy
-45.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
1.2141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TbEr3Sb4 Tb3ErSb4 ScSb

Computed at

2022-07-20 08:14:23.077763

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: agm004841127).

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 agm004841127
data_agm004841127
_cell_length_a     4.33812
_cell_length_b     7.50800
_cell_length_c     7.50226
_cell_angle_alpha  109.49401
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.34600
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.24066 0.23833 1.00000
  Sb2 Sb 0.50000 0.75934 0.76167 1.00000
  Sb3 Sb 0.00000 0.24707 0.75755 1.00000
  Sb4 Sb 0.00000 0.75293 0.24245 1.00000
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