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TbSm2Er7

Alexandria ALEX

Alex-ID: agm005838166 · Space group: P-1 (#2)

Basic Information

Formula
TbSm2Er7
Alex-ID
agm005838166
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.98
ų
Cell a
6.1121
Å
Cell b
7.9156
Å
Cell c
11.1914
Å
α angle
135.12
°
β angle
123.22
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2Er7
Tb
1.00 · 10.0%
Sm
2.00 · 20.0%
Er
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-45.8040
eV
Raw total energy
-45.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
13.8138
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C7_328_spg2

Decomposition

Sm2Er7 Tb2SmEr6 Tb(SmEr3)2

Computed at

2023-07-26 20:18:03.462133

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: agm005838166).

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 agm005838166
data_agm005838166
_cell_length_a     6.11212
_cell_length_b     7.91563
_cell_length_c     11.19145
_cell_angle_alpha  135.12327
_cell_angle_beta   123.22366
_cell_angle_gamma  58.91375
_cell_volume       311.98007
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50005 0.90011 0.60079 1.00000
  Sm2 Sm 0.49995 0.09989 0.39921 1.00000
  Er1 Er 0.99986 0.59914 0.39915 1.00000
  Er2 Er 0.00014 0.40086 0.60085 1.00000
  Er3 Er 0.50009 0.70111 0.80151 1.00000
  Er4 Er 0.49991 0.29889 0.19849 1.00000
  Er5 Er 0.99962 0.79952 0.19918 1.00000
  Er6 Er 0.00038 0.20048 0.80082 1.00000
  Er7 Er 0.50000 0.50000 0.00000 1.00000
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