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Tb2ErCd2

Alexandria ALEX

Alex-ID: agm033976825 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2ErCd2
Alex-ID
agm033976825
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.63
ų
Cell a
10.6543
Å
Cell b
10.6543
Å
Cell c
10.6543
Å
α angle
160.28
°
β angle
160.28
°
γ angle
28.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErCd2
Tb
2.00 · 40.0%
Er
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.2327
eV/atom
Corrected total energy
-16.8380
eV
Raw total energy
-16.8380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0518
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

TbErCd TbCd

Computed at

2025-04-15 00:35:40

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: agm033976825).

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 agm033976825
data_agm033976825
_cell_length_a     10.65427
_cell_length_b     10.65427
_cell_length_c     10.65427
_cell_angle_alpha  160.28015
_cell_angle_beta   160.28015
_cell_angle_gamma  28.02929
_cell_volume       137.63151
_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 0.81100 0.81100 0.00000 1.00000
  Tb2 Tb 0.18900 0.18900 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.59119 0.59119 0.00000 1.00000
  Cd2 Cd 0.40881 0.40881 0.00000 1.00000
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