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UAs2Rh7Pb2

Alexandria ALEX

Alex-ID: agm004593545 · Space group: C2/m (#12)

Basic Information

Formula
UAs2Rh7Pb2
Alex-ID
agm004593545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.37
ų
Cell a
3.9738
Å
Cell b
3.9738
Å
Cell c
14.3165
Å
α angle
85.02
°
β angle
85.02
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAs2Rh7Pb2
U
1.00 · 8.3%
As
2.00 · 16.7%
Rh
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-83.8142
eV
Raw total energy
-83.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

UAs2Rh7 Pb

Computed at

2022-06-25 08:53:55.155886

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: agm004593545).

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 agm004593545
data_agm004593545
_cell_length_a     3.97380
_cell_length_b     3.97380
_cell_length_c     14.31655
_cell_angle_alpha  85.01581
_cell_angle_beta   85.01581
_cell_angle_gamma  89.82351
_cell_volume       224.36553
_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
  As1 As 0.57698 0.57698 0.75453 1.00000
  As2 As 0.42302 0.42302 0.24547 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.38229 0.38229 0.41848 1.00000
  Rh3 Rh 0.61771 0.61771 0.58152 1.00000
  Rh4 Rh 0.95620 0.45656 0.14160 1.00000
  Rh5 Rh 0.45656 0.95620 0.14160 1.00000
  Rh6 Rh 0.54344 0.04380 0.85840 1.00000
  Rh7 Rh 0.04380 0.54344 0.85840 1.00000
  Pb1 Pb 0.88827 0.88827 0.39480 1.00000
  Pb2 Pb 0.11173 0.11173 0.60520 1.00000
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