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Zr2Mn

Alexandria ALEX

Alex-ID: agm005509898 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zr2Mn
Alex-ID
agm005509898
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
239.83
ų
Cell a
13.7333
Å
Cell b
13.7333
Å
Cell c
13.7333
Å
α angle
162.28
°
β angle
162.28
°
γ angle
25.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn
Mn
4.00 · 33.3%
Zr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
0.1590
eV/atom
Corrected total energy
-103.1550
eV
Raw total energy
-103.1550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.2089
Total magnetisation
11.2232
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

ZrMn2 Zr

Computed at

2023-05-15 10:52:25

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: agm005509898).

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 agm005509898
data_agm005509898
_cell_length_a     13.73334
_cell_length_b     13.73334
_cell_length_c     13.73334
_cell_angle_alpha  162.28195
_cell_angle_beta   162.28195
_cell_angle_gamma  25.15900
_cell_volume       239.82743
_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
  Mn1 Mn 0.91300 0.91300 0.00000 1.00000
  Mn2 Mn 0.08700 0.08700 1.00000 1.00000
  Mn3 Mn 0.16300 0.66300 0.50000 1.00000
  Mn4 Mn 0.33700 0.83700 0.50000 1.00000
  Zr1 Zr 0.74914 0.74914 0.00000 1.00000
  Zr2 Zr 0.25086 0.25086 1.00000 1.00000
  Zr3 Zr 0.99914 0.49914 0.50000 1.00000
  Zr4 Zr 0.50086 0.00086 0.50000 1.00000
  Zr5 Zr 0.58682 0.58682 1.00000 1.00000
  Zr6 Zr 0.41318 0.41318 0.00000 1.00000
  Zr7 Zr 0.83682 0.33682 0.50000 1.00000
  Zr8 Zr 0.66318 0.16318 0.50000 1.00000
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