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Zr(Mn2B)2

Alexandria ALEX

Alex-ID: agm003461667 · Space group: Cmmm (#65)

Basic Information

Formula
Zr(Mn2B)2
Alex-ID
agm003461667
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
75.86
ų
Cell a
3.3864
Å
Cell b
3.4092
Å
Cell c
6.7886
Å
α angle
104.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Mn2B)2
Zr
1.00 · 14.3%
Mn
4.00 · 57.1%
B
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.3405
eV/atom
Corrected total energy
-60.9645
eV
Raw total energy
-60.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.1842
Total magnetisation
4.2380
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Mn ZrB2

Computed at

2022-02-16 02:22:52.319961

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: agm003461667).

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 agm003461667
data_agm003461667
_cell_length_a     3.38643
_cell_length_b     3.40918
_cell_length_c     6.78855
_cell_angle_alpha  104.54246
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       75.86236
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.82445 0.64890 1.00000
  Mn2 Mn 0.00000 0.67787 0.35575 1.00000
  Mn3 Mn 0.50000 0.17555 0.35110 1.00000
  Mn4 Mn 0.00000 0.32213 0.64425 1.00000
  B1 B 0.50000 0.57007 0.14013 1.00000
  B2 B 0.50000 0.42993 0.85987 1.00000
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