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Tb4Nd3Er

Alexandria ALEX

Alex-ID: agm017497744 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb4Nd3Er
Alex-ID
agm017497744
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.80
ų
Cell a
12.1693
Å
Cell b
12.1693
Å
Cell c
6.2486
Å
α angle
75.09
°
β angle
104.91
°
γ angle
162.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3Er
Tb
4.00 · 50.0%
Nd
3.00 · 37.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-37.4308
eV
Raw total energy
-37.4308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.9097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2025-01-05 19:09:52

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: agm017497744).

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 agm017497744
data_agm017497744
_cell_length_a     12.16934
_cell_length_b     12.16934
_cell_length_c     6.24855
_cell_angle_alpha  75.08928
_cell_angle_beta   104.91072
_cell_angle_gamma  162.89446
_cell_volume       262.80457
_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 0.37559 0.62441 0.04018 1.00000
  Tb2 Tb 0.62441 0.37559 0.95982 1.00000
  Tb3 Tb 0.12388 0.87612 0.46067 1.00000
  Tb4 Tb 0.87612 0.12388 0.53933 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.74961 0.25039 0.74930 1.00000
  Nd3 Nd 0.25039 0.74961 0.25070 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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