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Ca2AcSn

Alexandria ALEX

Alex-ID: agm003621676 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2AcSn
Alex-ID
agm003621676
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
297.14
ų
Cell a
4.8229
Å
Cell b
6.8470
Å
Cell c
9.6140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcSn
Ca
4.00 · 50.0%
Ac
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.4101
eV/atom
Corrected total energy
-27.5116
eV
Raw total energy
-27.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.0825
Total magnetisation
1.1589
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ca2Sn Ac

Computed at

2022-04-14 05:22:52.463840

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: agm003621676).

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 agm003621676
data_agm003621676
_cell_length_a     4.82292
_cell_length_b     6.84697
_cell_length_c     9.61399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.62153
_cell_volume       297.13522
_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 0.35327 0.70653 0.94209 1.00000
  Ca2 Ca 0.64673 0.29347 0.05791 1.00000
  Ca3 Ca 0.64673 0.29347 0.44209 1.00000
  Ca4 Ca 0.35327 0.70653 0.55791 1.00000
  Ac1 Ac 0.05305 0.10611 0.75000 1.00000
  Ac2 Ac 0.94695 0.89389 0.25000 1.00000
  Sn1 Sn 0.75874 0.51748 0.75000 1.00000
  Sn2 Sn 0.24126 0.48252 0.25000 1.00000
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