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U3B7Mo

Alexandria ALEX

Alex-ID: agm005996216 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U3B7Mo
Alex-ID
agm005996216
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.82
ų
Cell a
3.5706
Å
Cell b
8.0022
Å
Cell c
9.2926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3B7Mo
U
6.00 · 27.3%
B
14.00 · 63.6%
Mo
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.3788
eV/atom
Corrected total energy
-191.2100
eV
Raw total energy
-191.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
26.5014
Total magnetisation
11.0566
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

BMo UB2

Computed at

2023-08-11 13:48:47.170217

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: agm005996216).

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 agm005996216
data_agm005996216
_cell_length_a     3.57063
_cell_length_b     8.00219
_cell_length_c     9.29256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.89138
_cell_volume       258.82280
_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 0.10723 0.21446 0.43786 1.00000
  U2 U 0.89277 0.78554 0.56214 1.00000
  U3 U 0.25311 0.50623 0.75000 1.00000
  U4 U 0.74689 0.49377 0.25000 1.00000
  U5 U 0.10723 0.21446 0.06214 1.00000
  U6 U 0.89277 0.78554 0.93786 1.00000
  B1 B 0.45554 0.91108 0.75000 1.00000
  B2 B 0.54446 0.08892 0.25000 1.00000
  B3 B 0.47922 0.95845 0.40870 1.00000
  B4 B 0.52078 0.04155 0.59130 1.00000
  B5 B 0.52078 0.04155 0.90870 1.00000
  B6 B 0.47922 0.95845 0.09130 1.00000
  B7 B 0.36455 0.72911 0.34905 1.00000
  B8 B 0.63545 0.27089 0.65095 1.00000
  B9 B 0.27426 0.54853 0.46766 1.00000
  B10 B 0.72574 0.45147 0.53234 1.00000
  B11 B 0.72574 0.45147 0.96766 1.00000
  B12 B 0.27426 0.54853 0.03234 1.00000
  B13 B 0.36455 0.72911 0.15095 1.00000
  B14 B 0.63545 0.27089 0.84905 1.00000
  Mo1 Mo 0.94564 0.89128 0.25000 1.00000
  Mo2 Mo 0.05436 0.10872 0.75000 1.00000
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