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CaAc3Tb

Alexandria ALEX

Alex-ID: agm005757628 · Space group: C2/m (#12)

Basic Information

Formula
CaAc3Tb
Alex-ID
agm005757628
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.20
ų
Cell a
3.8893
Å
Cell b
10.9885
Å
Cell c
10.3275
Å
α angle
105.45
°
β angle
100.87
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc3Tb
Ca
2.00 · 20.0%
Ac
6.00 · 60.0%
Tb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-37.4657
eV
Raw total energy
-37.4657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
16.7595
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5522_spg12

Decomposition

Ca Ac Tb

Computed at

2023-07-07 13:43:18.868660

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: agm005757628).

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 agm005757628
data_agm005757628
_cell_length_a     3.88933
_cell_length_b     10.98854
_cell_length_c     10.32752
_cell_angle_alpha  105.44736
_cell_angle_beta   100.87286
_cell_angle_gamma  90.00689
_cell_volume       417.20409
_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
  Ca1 Ca 0.81775 0.06366 0.89345 1.00000
  Ca2 Ca 0.01268 0.16100 0.28189 1.00000
  Ac1 Ac 0.61348 0.95448 0.48214 1.00000
  Ac2 Ac 0.21702 0.27014 0.69318 1.00000
  Ac3 Ac 0.41526 0.38394 0.08706 1.00000
  Ac4 Ac 0.21730 0.75762 0.69100 1.00000
  Ac5 Ac 0.41525 0.84068 0.08829 1.00000
  Ac6 Ac 0.61323 0.46704 0.48438 1.00000
  Tb1 Tb 0.01654 0.66322 0.28997 1.00000
  Tb2 Tb 0.81398 0.56138 0.88537 1.00000
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