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BaNiMo

Alexandria ALEX

Alex-ID: agm003118317 · Space group: Cm (#8)

Basic Information

Formula
BaNiMo
Alex-ID
agm003118317
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.30
ų
Cell a
5.8862
Å
Cell b
5.9217
Å
Cell c
5.9224
Å
α angle
64.75
°
β angle
93.34
°
γ angle
129.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNiMo
Ni
2.00 · 33.3%
Mo
2.00 · 33.3%
Ba
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5849
eV/atom
Formation energy
0.5407
eV/atom
Corrected total energy
-33.8311
eV
Raw total energy
-33.8311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.7794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ni2Mo Ba Mo

Computed at

2015-04-13 00:12:37

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: agm003118317).

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 agm003118317
data_agm003118317
_cell_length_a     5.88617
_cell_length_b     5.92169
_cell_length_c     5.92236
_cell_angle_alpha  64.75497
_cell_angle_beta   93.34290
_cell_angle_gamma  129.46265
_cell_volume       137.29747
_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
  Ni1 Ni 0.03248 0.64699 0.08099 1.00000
  Ni2 Ni 0.03269 0.10308 0.62462 1.00000
  Mo1 Mo 0.64618 0.70646 0.07064 1.00000
  Mo2 Mo 0.11653 0.26087 0.15464 1.00000
  Ba1 Ba 0.40644 0.86274 0.46684 1.00000
  Ba2 Ba 0.64394 0.36478 0.73131 1.00000
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