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AcTb5Er

Alexandria ALEX

Alex-ID: agm005758406 · Space group: C2/c (#15)

Basic Information

Formula
AcTb5Er
Alex-ID
agm005758406
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
476.19
ų
Cell a
6.6344
Å
Cell b
6.6344
Å
Cell c
11.9881
Å
α angle
106.34
°
β angle
106.34
°
γ angle
95.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5Er
Ac
2.00 · 14.3%
Tb
10.00 · 71.4%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
0.1007
eV/atom
Corrected total energy
-62.2558
eV
Raw total energy
-62.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
20.5198
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Tb5Er Ac

Computed at

2023-07-15 07:02:23.997584

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: agm005758406).

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 agm005758406
data_agm005758406
_cell_length_a     6.63435
_cell_length_b     6.63435
_cell_length_c     11.98809
_cell_angle_alpha  106.33823
_cell_angle_beta   106.33823
_cell_angle_gamma  95.96905
_cell_volume       476.19175
_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
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.38328 0.03484 0.83036 1.00000
  Tb2 Tb 0.47098 0.76001 0.53450 1.00000
  Tb3 Tb 0.03484 0.38328 0.33036 1.00000
  Tb4 Tb 0.82332 0.17668 0.75000 1.00000
  Tb5 Tb 0.23999 0.52902 0.96550 1.00000
  Tb6 Tb 0.76001 0.47098 0.03450 1.00000
  Tb7 Tb 0.17668 0.82332 0.25000 1.00000
  Tb8 Tb 0.96516 0.61672 0.66964 1.00000
  Tb9 Tb 0.52902 0.23999 0.46550 1.00000
  Tb10 Tb 0.61672 0.96516 0.16964 1.00000
  Er1 Er 0.48444 0.51556 0.75000 1.00000
  Er2 Er 0.51556 0.48444 0.25000 1.00000
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