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HEAS Data Platform · Materials Science Database

Tb3ErSb2C

Alexandria ALEX

Alex-ID: agm004760366 · Space group: Immm (#71)

Basic Information

Formula
Tb3ErSb2C
Alex-ID
agm004760366
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.77
ų
Cell a
4.7483
Å
Cell b
4.8074
Å
Cell c
8.6097
Å
α angle
106.21
°
β angle
106.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErSb2C
Tb
3.00 · 42.9%
Er
1.00 · 14.3%
Sb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.7898
eV/atom
Corrected total energy
-41.4572
eV
Raw total energy
-41.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
6.1506
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Er3SbC Er2C Tb5Sb3C

Computed at

2022-07-01 12:14:31.517353

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: agm004760366).

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 agm004760366
data_agm004760366
_cell_length_a     4.74826
_cell_length_b     4.80743
_cell_length_c     8.60974
_cell_angle_alpha  106.21160
_cell_angle_beta   106.00669
_cell_angle_gamma  90.00000
_cell_volume       180.77030
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.15813 0.15813 0.31626 1.00000
  Tb3 Tb 0.84187 0.84187 0.68374 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.64131 0.64131 0.28262 1.00000
  Sb2 Sb 0.35869 0.35869 0.71738 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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