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MgCuB

Alexandria ALEX

Alex-ID: agm002111485 · Space group: C2/m (#12)

Basic Information

Formula
MgCuB
Alex-ID
agm002111485
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.89
ų
Cell a
3.7901
Å
Cell b
4.4394
Å
Cell c
5.5639
Å
α angle
101.07
°
β angle
92.10
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuB
Mg
2.00 · 33.3%
B
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-24.3038
eV
Raw total energy
-24.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1275
eV
DOS at Fermi level
1.5400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2320_spg12

Decomposition

MgCu2 MgB4 Mg2Cu

Computed at

2021-09-27 20:05:31

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: agm002111485).

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 agm002111485
data_agm002111485
_cell_length_a     3.79009
_cell_length_b     4.43937
_cell_length_c     5.56390
_cell_angle_alpha  101.07153
_cell_angle_beta   92.09807
_cell_angle_gamma  114.50397
_cell_volume       82.88734
_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
  Mg1 Mg 0.55505 0.98616 0.33505 1.00000
  Mg2 Mg 0.10106 0.08442 0.87540 1.00000
  B1 B 0.80483 0.47297 0.73722 1.00000
  B2 B 0.85267 0.59756 0.47287 1.00000
  Cu1 Cu 0.32938 0.53635 0.60618 1.00000
  Cu2 Cu 0.82839 0.53526 0.10512 1.00000
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