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UCo2Sn

Alexandria ALEX

Alex-ID: agm005223841 · Space group: Pnma (#62)

Basic Information

Formula
UCo2Sn
Alex-ID
agm005223841
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
268.59
ų
Cell a
4.3836
Å
Cell b
6.6166
Å
Cell c
9.2601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCo2Sn
U
4.00 · 25.0%
Co
8.00 · 50.0%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.1676
eV/atom
Corrected total energy
-120.8358
eV
Raw total energy
-120.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.5049
Total magnetisation
-1.8868
μB

Additional Information

Prototype ID

ABC2_7609_spg62

Decomposition

UCo2Sn

Computed at

2023-05-07 02:25:36.967045

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: agm005223841).

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 agm005223841
data_agm005223841
_cell_length_a     4.38365
_cell_length_b     6.61657
_cell_length_c     9.26013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.58740
_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 0.25000 0.31334 0.09778 1.00000
  U2 U 0.75000 0.68666 0.90222 1.00000
  U3 U 0.75000 0.81334 0.40222 1.00000
  U4 U 0.25000 0.18666 0.59778 1.00000
  Co1 Co 0.25000 0.10313 0.32324 1.00000
  Co2 Co 0.75000 0.89687 0.67676 1.00000
  Co3 Co 0.75000 0.60313 0.17676 1.00000
  Co4 Co 0.25000 0.39687 0.82324 1.00000
  Co5 Co 0.25000 0.53204 0.37669 1.00000
  Co6 Co 0.75000 0.46796 0.62331 1.00000
  Co7 Co 0.75000 0.03204 0.12331 1.00000
  Co8 Co 0.25000 0.96796 0.87669 1.00000
  Sn1 Sn 0.25000 0.80517 0.14072 1.00000
  Sn2 Sn 0.75000 0.19483 0.85928 1.00000
  Sn3 Sn 0.75000 0.30517 0.35928 1.00000
  Sn4 Sn 0.25000 0.69483 0.64072 1.00000
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