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Tb4Sm3Ag4

Alexandria ALEX

Alex-ID: agm003378490 · Space group: Immm (#71)

Basic Information

Formula
Tb4Sm3Ag4
Alex-ID
agm003378490
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
306.74
ų
Cell a
5.0710
Å
Cell b
7.5714
Å
Cell c
9.1972
Å
α angle
114.31
°
β angle
106.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Ag4
Tb
4.00 · 36.4%
Sm
3.00 · 27.3%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.1068
eV/atom
Corrected total energy
-45.2792
eV
Raw total energy
-45.2792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Sm TbAg

Computed at

2022-02-09 01:01:40.838026

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: agm003378490).

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 agm003378490
data_agm003378490
_cell_length_a     5.07097
_cell_length_b     7.57145
_cell_length_c     9.19717
_cell_angle_alpha  114.30655
_cell_angle_beta   106.00259
_cell_angle_gamma  90.00000
_cell_volume       306.74222
_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 0.32488 0.10325 0.64977 1.00000
  Tb2 Tb 0.67512 0.45348 0.35023 1.00000
  Tb3 Tb 0.67512 0.89675 0.35023 1.00000
  Tb4 Tb 0.32488 0.54652 0.64977 1.00000
  Sm1 Sm 0.10463 0.10463 0.20926 1.00000
  Sm2 Sm 0.89537 0.89537 0.79074 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.19707 0.69707 0.39414 1.00000
  Ag2 Ag 0.80293 0.30293 0.60586 1.00000
  Ag3 Ag 0.50000 0.81319 0.00000 1.00000
  Ag4 Ag 0.50000 0.18681 1.00000 1.00000
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