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Ac(Tb2Tm)2

Alexandria ALEX

Alex-ID: agm014076643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac(Tb2Tm)2
Alex-ID
agm014076643
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.81
ų
Cell a
20.0859
Å
Cell b
20.0859
Å
Cell c
20.0859
Å
α angle
10.46
°
β angle
10.46
°
γ angle
10.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Tb2Tm)2
Ac
1.00 · 14.3%
Tb
4.00 · 57.1%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-31.1948
eV
Raw total energy
-31.1948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1260
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

Tb5Tm4 Tb5Tm Ac

Computed at

2025-05-29 21:49:52

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: agm014076643).

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 agm014076643
data_agm014076643
_cell_length_a     20.08589
_cell_length_b     20.08589
_cell_length_c     20.08589
_cell_angle_alpha  10.45683
_cell_angle_beta   10.45683
_cell_angle_gamma  10.45683
_cell_volume       231.81161
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.61643 0.61643 0.61643 1.00000
  Tb2 Tb 0.90277 0.90277 0.90277 1.00000
  Tb3 Tb 0.38357 0.38357 0.38357 1.00000
  Tb4 Tb 0.09723 0.09723 0.09723 1.00000
  Tm1 Tm 0.81075 0.81075 0.81075 1.00000
  Tm2 Tm 0.18925 0.18925 0.18925 1.00000
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