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TbNd(TmSc2)2

Alexandria ALEX

Alex-ID: agm004862992 · Space group: Imma (#74)

Basic Information

Formula
TbNd(TmSc2)2
Alex-ID
agm004862992
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
464.98
ų
Cell a
9.0785
Å
Cell b
9.0785
Å
Cell c
11.2709
Å
α angle
128.37
°
β angle
128.37
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd(TmSc2)2
Tb
2.00 · 12.5%
Nd
2.00 · 12.5%
Tm
4.00 · 25.0%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4429
eV/atom
Formation energy
0.4404
eV/atom
Corrected total energy
-80.3017
eV
Raw total energy
-80.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
35.1496
Total magnetisation
6.6361
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Tb5Nd3 Sc Nd TbTm5

Computed at

2023-01-29 01:53:13.415402

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: agm004862992).

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 agm004862992
data_agm004862992
_cell_length_a     9.07847
_cell_length_b     9.07847
_cell_length_c     11.27086
_cell_angle_alpha  128.37214
_cell_angle_beta   128.37223
_cell_angle_gamma  88.35858
_cell_volume       464.97634
_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 0.00000 0.50000 0.00001 1.00000
  Tb2 Tb 1.00000 0.50000 0.49999 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.99999 0.00000 1.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.25439 0.74713 0.00076 1.00000
  Sc2 Sc 0.75287 0.24561 0.49924 1.00000
  Sc3 Sc 0.24713 0.75438 0.50076 1.00000
  Sc4 Sc 0.74562 0.25287 0.99924 1.00000
  Sc5 Sc 0.74763 0.75084 0.00287 1.00000
  Sc6 Sc 0.74916 0.75237 0.49713 1.00000
  Sc7 Sc 0.25084 0.24764 0.50287 1.00000
  Sc8 Sc 0.25236 0.24916 0.99713 1.00000
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