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Tb(MgCd2)4

Alexandria ALEX

Alex-ID: agm006074497 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(MgCd2)4
Alex-ID
agm006074497
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.34
ų
Cell a
6.0493
Å
Cell b
7.5703
Å
Cell c
7.5703
Å
α angle
80.81
°
β angle
66.45
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(MgCd2)4
Tb
1.00 · 7.7%
Mg
4.00 · 30.8%
Cd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.1453
eV/atom
Corrected total energy
-20.2879
eV
Raw total energy
-20.2879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

Tb11Cd45 MgCd TbMgCd2

Computed at

2023-08-30 13:34:24.529258

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: agm006074497).

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 agm006074497
data_agm006074497
_cell_length_a     6.04932
_cell_length_b     7.57027
_cell_length_c     7.57028
_cell_angle_alpha  80.81425
_cell_angle_beta   66.45031
_cell_angle_gamma  66.45030
_cell_volume       291.33830
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.34497 0.65503 1.00000
  Cd2 Cd 1.00000 0.65503 0.34497 1.00000
  Cd3 Cd 0.34497 0.65503 0.65503 1.00000
  Cd4 Cd 0.65503 0.34497 0.34497 1.00000
  Cd5 Cd 0.50000 0.78461 0.21539 1.00000
  Cd6 Cd 0.50000 0.21539 0.78461 1.00000
  Cd7 Cd 0.28461 0.21539 0.21539 1.00000
  Cd8 Cd 0.71539 0.78461 0.78461 1.00000
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