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Tb7Er12Cd

Alexandria ALEX

Alex-ID: agm005806033 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb7Er12Cd
Alex-ID
agm005806033
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
626.10
ų
Cell a
8.7724
Å
Cell b
8.7762
Å
Cell c
8.8484
Å
α angle
70.40
°
β angle
96.59
°
γ angle
102.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Er12Cd
Tb
7.00 · 35.0%
Er
12.00 · 60.0%
Cd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-85.1490
eV
Raw total energy
-85.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.6378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_98_spg2

Decomposition

Tb5Er4 TbErCd TbEr2

Computed at

2023-07-16 00:41:08.936497

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: agm005806033).

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 agm005806033
data_agm005806033
_cell_length_a     8.77239
_cell_length_b     8.77616
_cell_length_c     8.84835
_cell_angle_alpha  70.39845
_cell_angle_beta   96.59416
_cell_angle_gamma  102.39578
_cell_volume       626.09950
_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 0.83514 0.71317 0.81555 1.00000
  Tb2 Tb 0.40090 0.99743 0.15258 1.00000
  Tb3 Tb 0.12597 0.87535 0.45213 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.87403 0.12465 0.54787 1.00000
  Tb6 Tb 0.59910 0.00257 0.84742 1.00000
  Tb7 Tb 0.16486 0.28683 0.18445 1.00000
  Er1 Er 0.88867 0.33297 0.83699 1.00000
  Er2 Er 0.76915 0.35207 0.17022 1.00000
  Er3 Er 0.48297 0.18318 0.43309 1.00000
  Er4 Er 0.84165 0.55792 0.44927 1.00000
  Er5 Er 0.23646 0.05815 0.75985 1.00000
  Er6 Er 0.48865 0.37897 0.87974 1.00000
  Er7 Er 0.51135 0.62103 0.12026 1.00000
  Er8 Er 0.76354 0.94185 0.24015 1.00000
  Er9 Er 0.15835 0.44208 0.55073 1.00000
  Er10 Er 0.51703 0.81682 0.56691 1.00000
  Er11 Er 0.23085 0.64793 0.82978 1.00000
  Er12 Er 0.11133 0.66703 0.16301 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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