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Tb4Cd2O

Alexandria ALEX

Alex-ID: agm096505296 · Space group: Amm2 (#38)

Basic Information

Formula
Tb4Cd2O
Alex-ID
agm096505296
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
175.30
ų
Cell a
3.8294
Å
Cell b
5.3222
Å
Cell c
8.8119
Å
α angle
90.02
°
β angle
102.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Cd2O
Tb
4.00 · 57.1%
Cd
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.1018
eV/atom
Corrected total energy
-33.0470
eV
Raw total energy
-32.3448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0770
eV
DOS at Fermi level
5.0584
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_154_spg12

Decomposition

Tb3CdO TbCd

Computed at

2025-04-11 11:27:54

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: agm096505296).

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 agm096505296
data_agm096505296
_cell_length_a     3.82944
_cell_length_b     5.32216
_cell_length_c     8.81190
_cell_angle_alpha  90.01515
_cell_angle_beta   102.55031
_cell_angle_gamma  90.00175
_cell_volume       175.30284
_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 0.75285 0.42919 0.71903 1.00000
  Tb2 Tb 0.61793 0.92944 0.45305 1.00000
  Tb3 Tb 0.30657 0.93005 0.82595 1.00000
  Tb4 Tb 0.44467 0.42862 0.10314 1.00000
  Cd1 Cd 0.96020 0.92807 0.13547 1.00000
  Cd2 Cd 0.09962 0.42976 0.41387 1.00000
  O1 O 0.31817 0.42488 0.84949 1.00000
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