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U3AsC2

Alexandria ALEX

Alex-ID: agm005804757 · Space group: Cmcm (#63)

Basic Information

Formula
U3AsC2
Alex-ID
agm005804757
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
215.45
ų
Cell a
3.9934
Å
Cell b
6.5767
Å
Cell c
8.6098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3AsC2
U
6.00 · 50.0%
As
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-116.7741
eV
Raw total energy
-116.7741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
16.4333
Total magnetisation
13.7015
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

U2C U2As U2AsC2

Computed at

2023-08-07 08:26:10.199165

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: agm005804757).

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 agm005804757
data_agm005804757
_cell_length_a     3.99337
_cell_length_b     6.57670
_cell_length_c     8.60985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.67393
_cell_volume       215.44888
_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
  U1 U 0.61989 0.23978 0.04471 1.00000
  U2 U 0.08172 0.16344 0.75000 1.00000
  U3 U 0.61989 0.23978 0.45529 1.00000
  U4 U 0.91828 0.83656 0.25000 1.00000
  U5 U 0.38011 0.76022 0.95529 1.00000
  U6 U 0.38011 0.76022 0.54471 1.00000
  As1 As 0.23445 0.46890 0.25000 1.00000
  As2 As 0.76555 0.53110 0.75000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.50211 0.00421 0.25000 1.00000
  C4 C 0.49789 0.99579 0.75000 1.00000
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