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AcTb2Sm4Tm

Alexandria ALEX

Alex-ID: agm004771685 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcTb2Sm4Tm
Alex-ID
agm004771685
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
274.49
ų
Cell a
5.9283
Å
Cell b
5.9239
Å
Cell c
9.8069
Å
α angle
52.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb2Sm4Tm
Ac
1.00 · 12.5%
Tb
2.00 · 25.0%
Sm
4.00 · 50.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.1348
eV/atom
Corrected total energy
-35.6601
eV
Raw total energy
-35.6601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.3610
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Tb2Sm3Tm4 TbSm4Tm Tb2Sm Ac

Computed at

2022-07-20 21:26:29.324820

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: agm004771685).

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 agm004771685
data_agm004771685
_cell_length_a     5.92826
_cell_length_b     5.92389
_cell_length_c     9.80690
_cell_angle_alpha  52.84531
_cell_angle_beta   89.99924
_cell_angle_gamma  89.99937
_cell_volume       274.49137
_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 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.77156 0.72833 1.00000
  Sm2 Sm 1.00000 0.22844 0.27167 1.00000
  Sm3 Sm 0.50000 0.72733 0.27247 1.00000
  Sm4 Sm 0.50000 0.27267 0.72753 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
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