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Ac(Tb4Tm)2

Alexandria ALEX

Alex-ID: agm003522697 · Space group: C2/m (#12)

Basic Information

Formula
Ac(Tb4Tm)2
Alex-ID
agm003522697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.87
ų
Cell a
5.5010
Å
Cell b
10.3475
Å
Cell c
10.3475
Å
α angle
39.60
°
β angle
93.05
°
γ angle
93.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Tb4Tm)2
Ac
1.00 · 9.1%
Tb
8.00 · 72.7%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.1255
eV/atom
Corrected total energy
-48.7300
eV
Raw total energy
-48.7300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0009
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

Tb5Tm4 Tb5Tm Ac

Computed at

2022-03-18 08:17:14.906478

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: agm003522697).

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 agm003522697
data_agm003522697
_cell_length_a     5.50104
_cell_length_b     10.34746
_cell_length_c     10.34746
_cell_angle_alpha  39.60367
_cell_angle_beta   93.05372
_cell_angle_gamma  93.05372
_cell_volume       374.86750
_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 0.27062 0.13194 0.59362 1.00000
  Tb2 Tb 0.27062 0.59362 0.13194 1.00000
  Tb3 Tb 0.72938 0.86806 0.40638 1.00000
  Tb4 Tb 0.23980 0.54730 0.54730 1.00000
  Tb5 Tb 0.72938 0.40638 0.86806 1.00000
  Tb6 Tb 0.23416 0.19107 0.19107 1.00000
  Tb7 Tb 0.76584 0.80893 0.80893 1.00000
  Tb8 Tb 0.76020 0.45270 0.45270 1.00000
  Tm1 Tm 0.75256 0.28529 0.28529 1.00000
  Tm2 Tm 0.24744 0.71471 0.71471 1.00000
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