Ac(Tb6Er)2

Alexandria ALEX

Alex-ID: agm005808012 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Ac(Tb6Er)2

Alex-ID

agm005808012

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

986.68

Å³

Cell a

6.6679

Cell b

6.6679

Cell c

25.0274

α angle

83.30

β angle

83.30

γ angle

114.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac(Tb6Er)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1178

eV/atom

Formation energy

0.1153

eV/atom

Corrected total energy

-134.1845

Raw total energy

-134.1844

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0053

DOS at Fermi level

46.7207

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

Tb5Er Ac Tb

Computed at

2023-07-18 08:11:57.449526

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: agm005808012).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005808012
data_agm005808012
_cell_length_a     6.66791
_cell_length_b     6.66791
_cell_length_c     25.02736
_cell_angle_alpha  83.30135
_cell_angle_beta   83.30135
_cell_angle_gamma  114.74017
_cell_volume       986.67696
_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 0.50016 0.00016 0.99978 1.00000
  Ac2 Ac 0.99984 0.49984 0.00022 1.00000
  Tb1 Tb 0.40330 0.40425 0.79542 1.00000
  Tb2 Tb 0.90425 0.90330 0.79542 1.00000
  Tb3 Tb 0.55865 0.55862 0.92184 1.00000
  Tb4 Tb 0.10691 0.60691 0.85692 1.00000
  Tb5 Tb 0.00196 0.00288 0.33116 1.00000
  Tb6 Tb 0.39309 0.89309 0.14308 1.00000
  Tb7 Tb 0.81843 0.31843 0.57393 1.00000
  Tb8 Tb 0.50288 0.50196 0.33116 1.00000
  Tb9 Tb 0.05862 0.05865 0.92184 1.00000
  Tb10 Tb 0.94135 0.94138 0.07816 1.00000
  Tb11 Tb 0.33282 0.33202 0.55505 1.00000
  Tb12 Tb 0.68157 0.18157 0.42607 1.00000
  Tb13 Tb 0.99712 0.99804 0.66884 1.00000
  Tb14 Tb 0.16718 0.16798 0.44495 1.00000
  Tb15 Tb 0.44138 0.44135 0.07816 1.00000
  Tb16 Tb 0.66798 0.66718 0.44495 1.00000
  Tb17 Tb 0.83202 0.83282 0.55505 1.00000
  Tb18 Tb 0.09670 0.09575 0.20458 1.00000
  Tb19 Tb 0.31712 0.81712 0.57455 1.00000
  Tb20 Tb 0.49804 0.49712 0.66884 1.00000
  Tb21 Tb 0.60730 0.10730 0.85635 1.00000
  Tb22 Tb 0.59575 0.59670 0.20458 1.00000
  Tb23 Tb 0.18288 0.68288 0.42545 1.00000
  Tb24 Tb 0.89270 0.39270 0.14365 1.00000
  Er1 Er 0.54383 0.04383 0.27463 1.00000
  Er2 Er 0.04474 0.54474 0.27469 1.00000
  Er3 Er 0.95617 0.45617 0.72537 1.00000
  Er4 Er 0.45526 0.95526 0.72531 1.00000

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