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Ac(TbTm2)2

Alexandria ALEX

Alex-ID: agm003460366 · Space group: P1 (#1)

Basic Information

Formula
Ac(TbTm2)2
Alex-ID
agm003460366
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
461.37
ų
Cell a
8.9885
Å
Cell b
8.9321
Å
Cell c
9.7774
Å
α angle
141.14
°
β angle
110.27
°
γ angle
76.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TbTm2)2
Ac
2.00 · 14.3%
Tb
4.00 · 28.6%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
0.0774
eV/atom
Corrected total energy
-61.4342
eV
Raw total energy
-61.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
21.0357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1707_spg1

Decomposition

Tb5Tm4 TbTm5 Ac

Computed at

2022-02-20 03:30:11.369298

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: agm003460366).

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 agm003460366
data_agm003460366
_cell_length_a     8.98855
_cell_length_b     8.93205
_cell_length_c     9.77738
_cell_angle_alpha  141.14056
_cell_angle_beta   110.27142
_cell_angle_gamma  76.17008
_cell_volume       461.37496
_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 0.94647 0.28583 0.07618 1.00000
  Ac2 Ac 0.22796 0.81854 0.70818 1.00000
  Tb1 Tb 0.68943 0.30968 0.67513 1.00000
  Tb2 Tb 0.48862 0.79631 0.11032 1.00000
  Tb3 Tb 0.46960 0.33805 0.30350 1.00000
  Tb4 Tb 0.09022 0.27974 0.77025 1.00000
  Tm1 Tm 0.88574 0.35485 0.46180 1.00000
  Tm2 Tm 0.29448 0.75572 0.32688 1.00000
  Tm3 Tm 0.08786 0.83022 0.01811 1.00000
  Tm4 Tm 0.70941 0.76912 0.48101 1.00000
  Tm5 Tm 0.29656 0.29205 0.55302 1.00000
  Tm6 Tm 0.50390 0.25630 0.90134 1.00000
  Tm7 Tm 0.67665 0.84946 0.88265 1.00000
  Tm8 Tm 0.88309 0.81414 0.23163 1.00000
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