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Tb4Nd3Er2

Alexandria ALEX

Alex-ID: agm005589792 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Nd3Er2
Alex-ID
agm005589792
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
293.93
ų
Cell a
6.2048
Å
Cell b
6.2130
Å
Cell c
12.9307
Å
α angle
118.64
°
β angle
103.99
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3Er2
Tb
4.00 · 44.4%
Nd
3.00 · 33.3%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-41.7992
eV
Raw total energy
-41.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9525
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2023-06-27 12:40:30.323548

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: agm005589792).

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 agm005589792
data_agm005589792
_cell_length_a     6.20476
_cell_length_b     6.21300
_cell_length_c     12.93070
_cell_angle_alpha  118.64330
_cell_angle_beta   103.98973
_cell_angle_gamma  119.90317
_cell_volume       293.93251
_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 0.66496 0.33156 0.99988 1.00000
  Tb2 Tb 0.33504 0.66844 0.00012 1.00000
  Tb3 Tb 0.88994 0.77945 0.66661 1.00000
  Tb4 Tb 0.11006 0.22055 0.33339 1.00000
  Nd1 Nd 0.55414 0.10953 0.66609 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.44586 0.89047 0.33391 1.00000
  Er1 Er 0.77876 0.55716 0.33397 1.00000
  Er2 Er 0.22124 0.44284 0.66603 1.00000
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