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Tb7Nd4Sc

Alexandria ALEX

Alex-ID: agm003667992 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Nd4Sc
Alex-ID
agm003667992
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.63
ų
Cell a
5.3632
Å
Cell b
13.3460
Å
Cell c
6.3238
Å
α angle
94.53
°
β angle
64.91
°
γ angle
78.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Nd4Sc
Tb
7.00 · 58.3%
Nd
4.00 · 33.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
0.1890
eV/atom
Corrected total energy
-55.5792
eV
Raw total energy
-55.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.9294
Total magnetisation
0.3403
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Tb5Nd3 Tb5Nd Sc

Computed at

2022-04-20 14:40:21.242791

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: agm003667992).

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 agm003667992
data_agm003667992
_cell_length_a     5.36322
_cell_length_b     13.34603
_cell_length_c     6.32378
_cell_angle_alpha  94.52899
_cell_angle_beta   64.90931
_cell_angle_gamma  78.40868
_cell_volume       394.63355
_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 0.83383 0.89862 0.43372 1.00000
  Tb2 Tb 0.16617 0.10138 0.56628 1.00000
  Tb3 Tb 0.95917 0.62896 0.45270 1.00000
  Tb4 Tb 0.04083 0.37104 0.54730 1.00000
  Tb5 Tb 0.32740 0.53454 0.81065 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.67260 0.46546 0.18935 1.00000
  Nd1 Nd 0.74719 0.21702 0.28860 1.00000
  Nd2 Nd 0.25281 0.78298 0.71140 1.00000
  Nd3 Nd 0.58411 0.73679 0.09499 1.00000
  Nd4 Nd 0.41589 0.26321 0.90501 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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