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CaSc2W

Alexandria ALEX

Alex-ID: agm002812411 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaSc2W
Alex-ID
agm002812411
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
304.50
ų
Cell a
6.6930
Å
Cell b
6.6930
Å
Cell c
8.2827
Å
α angle
66.17
°
β angle
66.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc2W
Sc
4.00 · 50.0%
Ca
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3545
eV/atom
Formation energy
1.3545
eV/atom
Corrected total energy
-44.4004
eV
Raw total energy
-44.4004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_433_spg141

Decomposition

Ca Sc W

Computed at

2016-01-03 18:11:37

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: agm002812411).

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 agm002812411
data_agm002812411
_cell_length_a     6.69298
_cell_length_b     6.69298
_cell_length_c     8.28275
_cell_angle_alpha  66.16954
_cell_angle_beta   66.16954
_cell_angle_gamma  90.00000
_cell_volume       304.50048
_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
  Sc1 Sc 0.87500 0.12500 0.25000 1.00000
  Sc2 Sc 0.87500 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.12500 0.75000 1.00000
  Sc4 Sc 0.87500 0.12500 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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