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SrZr4Mn

Alexandria ALEX

Alex-ID: agm005459845 · Space group: F-43m (#216)

Basic Information

Formula
SrZr4Mn
Alex-ID
agm005459845
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
154.31
ų
Cell a
6.0206
Å
Cell b
6.0206
Å
Cell c
6.0206
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZr4Mn
Sr
1.00 · 16.7%
Zr
4.00 · 66.7%
Mn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6597
eV/atom
Formation energy
0.6149
eV/atom
Corrected total energy
-41.3623
eV
Raw total energy
-41.3623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3721
Total magnetisation
3.7997
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sr ZrMn2 Zr

Computed at

2023-03-21 14:30:10.882655

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: agm005459845).

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 agm005459845
data_agm005459845
_cell_length_a     6.02061
_cell_length_b     6.02061
_cell_length_c     6.02061
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       154.31460
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.87147 0.37618 0.37618 1.00000
  Zr2 Zr 0.37618 0.37618 0.87147 1.00000
  Zr3 Zr 0.37618 0.87147 0.37618 1.00000
  Zr4 Zr 0.37618 0.37618 0.37618 1.00000
  Mn1 Mn 0.75000 0.75000 0.75000 1.00000
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