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Tb2Er3Cd2

Alexandria ALEX

Alex-ID: agm005561069 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb2Er3Cd2
Alex-ID
agm005561069
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.81
ų
Cell a
5.0534
Å
Cell b
3.4395
Å
Cell c
11.6017
Å
α angle
90.00
°
β angle
77.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er3Cd2
Tb
2.00 · 28.6%
Er
3.00 · 42.9%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-25.0572
eV
Raw total energy
-25.0572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4552
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

TbEr8 TbErCd Er2Cd

Computed at

2023-06-05 05:30:05.583174

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: agm005561069).

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 agm005561069
data_agm005561069
_cell_length_a     5.05336
_cell_length_b     3.43951
_cell_length_c     11.60168
_cell_angle_alpha  89.99997
_cell_angle_beta   77.42100
_cell_angle_gamma  90.00000
_cell_volume       196.80944
_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 0.71049 0.50000 0.57902 1.00000
  Tb2 Tb 0.28951 0.50000 0.42098 1.00000
  Er1 Er 0.85423 1.00000 0.29154 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.14577 0.00000 0.70846 1.00000
  Cd1 Cd 0.56853 0.50000 0.86294 1.00000
  Cd2 Cd 0.43147 0.50000 0.13706 1.00000
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