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Tb4Sm3Er4

Alexandria ALEX

Alex-ID: agm005698362 · Space group: Immm (#71)

Basic Information

Formula
Tb4Sm3Er4
Alex-ID
agm005698362
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.09
ų
Cell a
3.5600
Å
Cell b
5.0216
Å
Cell c
19.8229
Å
α angle
97.26
°
β angle
95.14
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Er4
Tb
4.00 · 36.4%
Sm
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-50.7360
eV
Raw total energy
-50.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1404
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2023-07-02 01:56:36.714158

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: agm005698362).

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 agm005698362
data_agm005698362
_cell_length_a     3.56004
_cell_length_b     5.02158
_cell_length_c     19.82286
_cell_angle_alpha  97.26447
_cell_angle_beta   95.14424
_cell_angle_gamma  90.00796
_cell_volume       350.08945
_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 0.54620 0.54582 0.09184 1.00000
  Tb2 Tb 0.45383 0.45419 0.90816 1.00000
  Tb3 Tb 0.81710 0.81766 0.63451 1.00000
  Tb4 Tb 0.18283 0.18237 0.36550 1.00000
  Sm1 Sm 0.63724 0.63663 0.27383 1.00000
  Sm2 Sm 0.36273 0.36340 0.72618 1.00000
  Sm3 Sm 0.00002 0.00001 0.99999 1.00000
  Er1 Er 0.09144 0.09111 0.18240 1.00000
  Er2 Er 0.27237 0.27251 0.54463 1.00000
  Er3 Er 0.72753 0.72752 0.45537 1.00000
  Er4 Er 0.90856 0.90892 0.81759 1.00000
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