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Sr2Tb7Nd

Alexandria ALEX

Alex-ID: agm012937515 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Tb7Nd
Alex-ID
agm012937515
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.81
ų
Cell a
9.8889
Å
Cell b
9.8889
Å
Cell c
10.2181
Å
α angle
75.49
°
β angle
75.49
°
γ angle
21.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tb7Nd
Sr
2.00 · 20.0%
Tb
7.00 · 70.0%
Nd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-39.5156
eV
Raw total energy
-39.5156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
12.8401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_405_spg65

Decomposition

Tb5Nd Sr Tb

Computed at

2024-06-27 16:27:05.883207

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: agm012937515).

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 agm012937515
data_agm012937515
_cell_length_a     9.88888
_cell_length_b     9.88888
_cell_length_c     10.21813
_cell_angle_alpha  75.48936
_cell_angle_beta   75.48936
_cell_angle_gamma  21.48086
_cell_volume       353.80954
_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
  Sr1 Sr 0.19893 0.19893 0.38569 1.00000
  Sr2 Sr 0.80107 0.80107 0.61431 1.00000
  Tb1 Tb 0.80763 0.80763 0.07736 1.00000
  Tb2 Tb 0.19237 0.19237 0.92264 1.00000
  Tb3 Tb 0.59487 0.59487 0.71831 1.00000
  Tb4 Tb 0.40513 0.40513 0.28169 1.00000
  Tb5 Tb 0.40903 0.40903 0.80742 1.00000
  Tb6 Tb 0.59097 0.59097 0.19258 1.00000
  Tb7 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
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