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Ac2Tb2Tm5

Alexandria ALEX

Alex-ID: agm009514092 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ac2Tb2Tm5
Alex-ID
agm009514092
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.33
ų
Cell a
6.2791
Å
Cell b
8.0810
Å
Cell c
6.2380
Å
α angle
82.75
°
β angle
99.85
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb2Tm5
Ac
2.00 · 22.2%
Tb
2.00 · 22.2%
Tm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-39.3104
eV
Raw total energy
-39.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_495_spg2

Decomposition

Tb5Tm4 TbTm5 Ac

Computed at

2024-05-10 17:40:21.768155

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: agm009514092).

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 agm009514092
data_agm009514092
_cell_length_a     6.27906
_cell_length_b     8.08099
_cell_length_c     6.23798
_cell_angle_alpha  82.74919
_cell_angle_beta   99.84517
_cell_angle_gamma  104.83396
_cell_volume       300.33495
_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 0.22087 0.88203 0.56091 1.00000
  Ac2 Ac 0.77913 0.11797 0.43909 1.00000
  Tb1 Tb 0.11404 0.44306 0.78619 1.00000
  Tb2 Tb 0.88596 0.55694 0.21381 1.00000
  Tm1 Tm 0.66450 0.65825 0.66755 1.00000
  Tm2 Tm 0.55184 0.22768 0.88953 1.00000
  Tm3 Tm 0.44816 0.77232 0.11047 1.00000
  Tm4 Tm 0.33550 0.34175 0.33245 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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