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Ca3Sc(UAs3)2

Alexandria ALEX

Alex-ID: agm041256178 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Sc(UAs3)2
Alex-ID
agm041256178
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.08
ų
Cell a
9.2513
Å
Cell b
9.2513
Å
Cell c
8.3126
Å
α angle
76.27
°
β angle
103.73
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sc(UAs3)2
Ca
3.00 · 25.0%
Sc
1.00 · 8.3%
U
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.0586
eV/atom
Corrected total energy
-75.5145
eV
Raw total energy
-75.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
12.8500
Total magnetisation
3.0041
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaUAs2 Ca2UAs3 ScAs

Computed at

2025-02-04 09:05:42

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: agm041256178).

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 agm041256178
data_agm041256178
_cell_length_a     9.25132
_cell_length_b     9.25132
_cell_length_c     8.31258
_cell_angle_alpha  76.27110
_cell_angle_beta   103.72890
_cell_angle_gamma  154.22287
_cell_volume       300.07926
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.83431 0.16569 0.16628 1.00000
  Ca3 Ca 0.16569 0.83431 0.83372 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83666 0.16334 0.67284 1.00000
  U2 U 0.16334 0.83666 0.32716 1.00000
  As1 As 0.33955 0.66045 0.90796 1.00000
  As2 As 0.67273 0.32727 0.57099 1.00000
  As3 As 0.66045 0.33955 0.09204 1.00000
  As4 As 0.00456 0.99544 0.23518 1.00000
  As5 As 0.99544 0.00456 0.76482 1.00000
  As6 As 0.32727 0.67273 0.42901 1.00000
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