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UCo2SbH2

Alexandria ALEX

Alex-ID: agm006900901 · Space group: Cmcm (#63)

Basic Information

Formula
UCo2SbH2
Alex-ID
agm006900901
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.68
ų
Cell a
6.1854
Å
Cell b
6.1854
Å
Cell c
4.9880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCo2SbH2
U
2.00 · 16.7%
Co
4.00 · 33.3%
Sb
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2200
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-73.1143
eV
Raw total energy
-73.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.4283
Total magnetisation
-0.3048
μB

Additional Information

Prototype ID

ABC2D2_100_spg11

Decomposition

UCoSbH CoSb U(CoH3)2 Co

Computed at

2024-03-26 01:12:09.022526

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: agm006900901).

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 agm006900901
data_agm006900901
_cell_length_a     6.18539
_cell_length_b     6.18539
_cell_length_c     4.98804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.14409
_cell_volume       166.67701
_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 0.12960 0.87040 0.75000 1.00000
  U2 U 0.87040 0.12960 0.25000 1.00000
  Co1 Co 0.28540 0.28540 0.50000 1.00000
  Co2 Co 0.28540 0.28540 0.00000 1.00000
  Co3 Co 0.71460 0.71460 0.00000 1.00000
  Co4 Co 0.71460 0.71460 0.50000 1.00000
  Sb1 Sb 0.31863 0.68137 0.25000 1.00000
  Sb2 Sb 0.68137 0.31863 0.75000 1.00000
  H1 H 0.26361 0.10262 0.25000 1.00000
  H2 H 0.89738 0.73639 0.25000 1.00000
  H3 H 0.73639 0.89738 0.75000 1.00000
  H4 H 0.10262 0.26361 0.75000 1.00000
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