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Tb2Nd2Er3

Alexandria ALEX

Alex-ID: agm009852901 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Nd2Er3
Alex-ID
agm009852901
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.39
ų
Cell a
6.1804
Å
Cell b
6.1804
Å
Cell c
7.9824
Å
α angle
82.60
°
β angle
97.40
°
γ angle
131.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Er3
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-32.3401
eV
Raw total energy
-32.3401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6056
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C3_99_spg12

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2025-05-06 23:20:41

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: agm009852901).

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 agm009852901
data_agm009852901
_cell_length_a     6.18045
_cell_length_b     6.18045
_cell_length_c     7.98236
_cell_angle_alpha  82.59778
_cell_angle_beta   97.40222
_cell_angle_gamma  131.69473
_cell_volume       225.39489
_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 0.14350 0.85650 0.42832 1.00000
  Tb2 Tb 0.85650 0.14350 0.57168 1.00000
  Nd1 Nd 0.42846 0.57154 0.28253 1.00000
  Nd2 Nd 0.57154 0.42846 0.71747 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.28571 0.71429 0.85784 1.00000
  Er3 Er 0.71429 0.28571 0.14216 1.00000
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