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Tb3NdEr4

Alexandria ALEX

Alex-ID: agm017183887 · Space group: C2/m (#12)

Basic Information

Formula
Tb3NdEr4
Alex-ID
agm017183887
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.87
ų
Cell a
12.0045
Å
Cell b
12.0045
Å
Cell c
6.1577
Å
α angle
75.14
°
β angle
104.86
°
γ angle
162.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdEr4
Tb
3.00 · 37.5%
Nd
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-36.9156
eV
Raw total energy
-36.9156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
9.7051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_439_spg12

Decomposition

Tb2NdEr6 Tb4NdEr Tb5Er4

Computed at

2025-03-29 17:16:39

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: agm017183887).

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 agm017183887
data_agm017183887
_cell_length_a     12.00454
_cell_length_b     12.00454
_cell_length_c     6.15766
_cell_angle_alpha  75.13993
_cell_angle_beta   104.86007
_cell_angle_gamma  162.90880
_cell_volume       251.87086
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.37368 0.62632 0.03798 1.00000
  Tb3 Tb 0.62632 0.37368 0.96202 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.12618 0.87382 0.46265 1.00000
  Er2 Er 0.87382 0.12618 0.53735 1.00000
  Er3 Er 0.25066 0.74934 0.25090 1.00000
  Er4 Er 0.74934 0.25066 0.74910 1.00000
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