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Ac7(TbTm)2

Alexandria ALEX

Alex-ID: agm005570076 · Space group: C2/m (#12)

Basic Information

Formula
Ac7(TbTm)2
Alex-ID
agm005570076
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.65
ų
Cell a
6.6767
Å
Cell b
8.4695
Å
Cell c
8.4695
Å
α angle
77.05
°
β angle
84.06
°
γ angle
84.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7(TbTm)2
Ac
7.00 · 63.6%
Tb
2.00 · 18.2%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
0.2657
eV/atom
Corrected total energy
-44.0440
eV
Raw total energy
-44.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_255_spg12

Decomposition

Tb5Tm4 TbTm5 Ac

Computed at

2023-06-05 03:26:00.424045

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: agm005570076).

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 agm005570076
data_agm005570076
_cell_length_a     6.67674
_cell_length_b     8.46949
_cell_length_c     8.46949
_cell_angle_alpha  77.04787
_cell_angle_beta   84.06056
_cell_angle_gamma  84.06056
_cell_volume       462.65147
_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 0.24976 0.91210 0.56582 1.00000
  Ac2 Ac 0.75024 0.43418 0.08790 1.00000
  Ac3 Ac 0.75024 0.08790 0.43418 1.00000
  Ac4 Ac 0.24976 0.56582 0.91210 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ac6 Ac 0.73608 0.54982 0.54982 1.00000
  Ac7 Ac 0.26392 0.45018 0.45018 1.00000
  Tb1 Tb 0.70913 0.80086 0.80086 1.00000
  Tb2 Tb 0.29087 0.19914 0.19914 1.00000
  Tm1 Tm 0.50000 0.82660 0.17340 1.00000
  Tm2 Tm 0.50000 0.17340 0.82660 1.00000
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