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UCo7(SnAs)2

Alexandria ALEX

Alex-ID: agm004592625 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
UCo7(SnAs)2
Alex-ID
agm004592625
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.71
ų
Cell a
3.6370
Å
Cell b
3.6370
Å
Cell c
14.7922
Å
α angle
82.97
°
β angle
82.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCo7(SnAs)2
U
1.00 · 8.3%
Co
7.00 · 58.3%
Sn
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-79.1295
eV
Raw total energy
-79.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.4319
Total magnetisation
0.6818
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

CoSn Co2SnAs U3Co3As4 Co

Computed at

2022-06-26 11:36:33.016195

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: agm004592625).

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 agm004592625
data_agm004592625
_cell_length_a     3.63702
_cell_length_b     3.63702
_cell_length_c     14.79220
_cell_angle_alpha  82.96526
_cell_angle_beta   82.96526
_cell_angle_gamma  90.00084
_cell_volume       192.71311
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.30614 0.30614 0.38790 1.00000
  Co3 Co 0.69386 0.69386 0.61210 1.00000
  Co4 Co 0.93581 0.43595 0.12918 1.00000
  Co5 Co 0.43595 0.93581 0.12918 1.00000
  Co6 Co 0.56405 0.06419 0.87082 1.00000
  Co7 Co 0.06419 0.56405 0.87082 1.00000
  Sn1 Sn 0.78800 0.78800 0.42426 1.00000
  Sn2 Sn 0.21200 0.21200 0.57574 1.00000
  As1 As 0.61490 0.61490 0.76906 1.00000
  As2 As 0.38510 0.38510 0.23094 1.00000
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