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UB4Mo

Alexandria ALEX

Alex-ID: agm005282201 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
UB4Mo
Alex-ID
agm005282201
Elements
3
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
251.65
ų
Cell a
3.6737
Å
Cell b
5.9404
Å
Cell c
11.5313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UB4Mo
U
4.00 · 16.7%
B
16.00 · 66.7%
Mo
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-208.1918
eV
Raw total energy
-208.1918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
19.2835
Total magnetisation
3.6868
μB

Additional Information

Prototype ID

ABC4_915_spg55

Decomposition

U2B6Mo U5(B12Mo5)2 UB4

Computed at

2023-05-09 10:54:13.640817

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: agm005282201).

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 agm005282201
data_agm005282201
_cell_length_a     3.67372
_cell_length_b     5.94042
_cell_length_c     11.53125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.65195
_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 0.12747 0.65021 1.00000
  U2 U 0.00000 0.87253 0.34979 1.00000
  U3 U 0.00000 0.62747 0.84979 1.00000
  U4 U 0.00000 0.37253 0.15021 1.00000
  B1 B 0.50000 0.47483 0.69338 1.00000
  B2 B 0.50000 0.52517 0.30662 1.00000
  B3 B 0.50000 0.97483 0.80662 1.00000
  B4 B 0.50000 0.02517 0.19338 1.00000
  B5 B 0.50000 0.29114 0.81204 1.00000
  B6 B 0.50000 0.70886 0.18796 1.00000
  B7 B 0.50000 0.79114 0.68796 1.00000
  B8 B 0.50000 0.20886 0.31204 1.00000
  B9 B 0.50000 0.36765 0.96808 1.00000
  B10 B 0.50000 0.63235 0.03192 1.00000
  B11 B 0.50000 0.86765 0.53192 1.00000
  B12 B 0.50000 0.13235 0.46808 1.00000
  B13 B 0.50000 0.38496 0.54719 1.00000
  B14 B 0.50000 0.61504 0.45281 1.00000
  B15 B 0.50000 0.88496 0.95281 1.00000
  B16 B 0.50000 0.11504 0.04719 1.00000
  Mo1 Mo 0.00000 0.13678 0.90808 1.00000
  Mo2 Mo 0.00000 0.86322 0.09192 1.00000
  Mo3 Mo 0.00000 0.63678 0.59192 1.00000
  Mo4 Mo 0.00000 0.36322 0.40808 1.00000
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