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Fe(B2Mo)2

Alexandria ALEX

Alex-ID: agm005263689 · Space group: Imm2 (#44)

Basic Information

Formula
Fe(B2Mo)2
Alex-ID
agm005263689
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
63.95
ų
Cell a
3.1283
Å
Cell b
3.0475
Å
Cell c
7.0546
Å
α angle
77.53
°
β angle
77.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(B2Mo)2
Fe
1.00 · 14.3%
B
4.00 · 57.1%
Mo
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.3804
eV/atom
Corrected total energy
-59.4975
eV
Raw total energy
-59.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.7284
Total magnetisation
1.4901
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

B2Mo FeB BMo

Computed at

2024-10-03 21:42:14

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: agm005263689).

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 agm005263689
data_agm005263689
_cell_length_a     3.12832
_cell_length_b     3.04750
_cell_length_c     7.05461
_cell_angle_alpha  77.52616
_cell_angle_beta   77.18985
_cell_angle_gamma  90.00000
_cell_volume       63.95239
_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
  Fe1 Fe 0.82199 0.82199 0.35601 1.00000
  B1 B 0.35833 0.35833 0.28335 1.00000
  B2 B 0.64101 0.64101 0.71797 1.00000
  B3 B 0.42818 0.92818 0.14363 1.00000
  B4 B 0.56524 0.06524 0.86953 1.00000
  Mo1 Mo 0.99771 0.49771 0.00458 1.00000
  Mo2 Mo 0.18753 0.18753 0.62493 1.00000
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