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TbZrCd4

Alexandria ALEX

Alex-ID: agm005780903 · Space group: P6/mmm (#191)

Basic Information

Formula
TbZrCd4
Alex-ID
agm005780903
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
138.64
ų
Cell a
4.9185
Å
Cell b
4.9177
Å
Cell c
6.6190
Å
α angle
90.01
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrCd4
Tb
1.00 · 16.7%
Zr
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-17.9411
eV
Raw total energy
-17.9411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4792
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

ZrCd2 Zr2Cd TbCd3

Computed at

2023-07-31 16:57:42.075637

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: agm005780903).

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 agm005780903
data_agm005780903
_cell_length_a     4.91854
_cell_length_b     4.91774
_cell_length_c     6.61904
_cell_angle_alpha  90.01229
_cell_angle_beta   90.00645
_cell_angle_gamma  120.01222
_cell_volume       138.63530
_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 0.00400 0.49945 0.49810 1.00000
  Zr1 Zr 0.00402 0.49942 0.99808 1.00000
  Cd1 Cd 0.67068 0.83274 0.23421 1.00000
  Cd2 Cd 0.33734 0.16614 0.76212 1.00000
  Cd3 Cd 0.67068 0.83279 0.76215 1.00000
  Cd4 Cd 0.33734 0.16609 0.23418 1.00000
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