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ZrMn7Cr4

Alexandria ALEX

Alex-ID: agm060463549 · Space group: C2/m (#12)

Basic Information

Formula
ZrMn7Cr4
Alex-ID
agm060463549
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.28
ų
Cell a
4.0875
Å
Cell b
5.9211
Å
Cell c
6.4607
Å
α angle
89.29
°
β angle
71.51
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn7Cr4
Zr
1.00 · 8.3%
Mn
7.00 · 58.3%
Cr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
0.1168
eV/atom
Corrected total energy
-109.8265
eV
Raw total energy
-109.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.6218
Total magnetisation
4.5770
μB

Additional Information

Prototype ID

AB4C7_537_spg2

Decomposition

ZrMn12 MnCr15 ZrMn2

Computed at

2024-10-15 11:03:24.179649

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: agm060463549).

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 agm060463549
data_agm060463549
_cell_length_a     4.08750
_cell_length_b     5.92108
_cell_length_c     6.46072
_cell_angle_alpha  89.29452
_cell_angle_beta   71.51143
_cell_angle_gamma  90.01715
_cell_volume       148.28192
_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 0.50109 0.27142 0.99787 1.00000
  Mn2 Mn 0.49891 0.72858 0.00213 1.00000
  Mn3 Mn 0.17225 0.27090 0.65491 1.00000
  Mn4 Mn 0.82775 0.72910 0.34509 1.00000
  Mn5 Mn 0.67462 0.99508 0.65065 1.00000
  Mn6 Mn 0.00000 0.50000 0.00000 1.00000
  Mn7 Mn 0.32538 0.00492 0.34935 1.00000
  Cr1 Cr 0.82721 0.26217 0.34561 1.00000
  Cr2 Cr 0.17279 0.73783 0.65439 1.00000
  Cr3 Cr 0.66532 0.49633 0.66917 1.00000
  Cr4 Cr 0.33468 0.50367 0.33083 1.00000
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