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Ac3Tb8Sm

Alexandria ALEX

Alex-ID: agm006014792 · Space group: Immm (#71)

Basic Information

Formula
Ac3Tb8Sm
Alex-ID
agm006014792
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.23
ų
Cell a
8.9371
Å
Cell b
8.9371
Å
Cell c
8.9371
Å
α angle
99.26
°
β angle
137.07
°
γ angle
96.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb8Sm
Ac
3.00 · 25.0%
Tb
8.00 · 66.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2480
eV/atom
Formation energy
0.2466
eV/atom
Corrected total energy
-51.1484
eV
Raw total energy
-51.1484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
16.2629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Tb5Sm Ac Tb

Computed at

2023-09-12 17:25:07

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: agm006014792).

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 agm006014792
data_agm006014792
_cell_length_a     8.93709
_cell_length_b     8.93711
_cell_length_c     8.93709
_cell_angle_alpha  99.25732
_cell_angle_beta   137.07274
_cell_angle_gamma  96.13737
_cell_volume       452.22672
_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
  Ac1 Ac 0.50000 0.75467 0.25467 1.00000
  Ac2 Ac 0.50000 0.24533 0.74533 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.49380 0.24087 0.25289 1.00000
  Tb2 Tb 0.50620 0.75909 0.74707 1.00000
  Tb3 Tb 0.01202 0.75913 0.25293 1.00000
  Tb4 Tb 0.98798 0.24091 0.74711 1.00000
  Tb5 Tb 0.17640 0.42489 0.24855 1.00000
  Tb6 Tb 0.82360 0.07215 0.24849 1.00000
  Tb7 Tb 0.82366 0.57511 0.75151 1.00000
  Tb8 Tb 0.17634 0.92785 0.75145 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
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