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MnBeNi

Alexandria ALEX

Alex-ID: agm002038121 · Space group: Cmmm (#65)

Basic Information

Formula
MnBeNi
Alex-ID
agm002038121
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.92
ų
Cell a
8.4142
Å
Cell b
3.6887
Å
Cell c
3.7669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBeNi
Ni
4.00 · 33.3%
Mn
4.00 · 33.3%
Be
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.1313
eV/atom
Corrected total energy
-76.2947
eV
Raw total energy
-76.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.9731
Total magnetisation
5.1981
μB

Additional Information

Prototype ID

ABC_1851_spg63

Decomposition

BeNi Mn

Computed at

2021-09-29 05:51:03

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: agm002038121).

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 agm002038121
data_agm002038121
_cell_length_a     8.41423
_cell_length_b     3.68874
_cell_length_c     3.76692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.91719
_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 0.84807 0.00000 0.50000 1.00000
  Ni2 Ni 0.15193 0.00000 0.50000 1.00000
  Ni3 Ni 0.34807 0.50000 0.50000 1.00000
  Ni4 Ni 0.65193 0.50000 0.50000 1.00000
  Mn1 Mn 0.33326 0.00000 0.00000 1.00000
  Mn2 Mn 0.66674 0.00000 0.00000 1.00000
  Mn3 Mn 0.83326 0.50000 0.00000 1.00000
  Mn4 Mn 0.16674 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.50000 1.00000
  Be4 Be 0.00000 0.50000 0.50000 1.00000
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