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Zr3(MnAg)2

Alexandria ALEX

Alex-ID: agm009796782 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3(MnAg)2
Alex-ID
agm009796782
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.41
ų
Cell a
13.1048
Å
Cell b
13.1048
Å
Cell c
3.1510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(MnAg)2
Zr
3.00 · 42.9%
Mn
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.0166
eV/atom
Corrected total energy
-49.8022
eV
Raw total energy
-49.8022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.4664
Total magnetisation
0.0102
μB

Additional Information

Prototype ID

A2B2C3_518_spg71

Decomposition

ZrMn2 ZrAg

Computed at

2024-03-07 00:15:51.980954

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: agm009796782).

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 agm009796782
data_agm009796782
_cell_length_a     13.10481
_cell_length_b     13.10481
_cell_length_c     3.15095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.16413
_cell_volume       129.40703
_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 0.62179 0.37821 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.37821 0.62179 0.00000 1.00000
  Mn1 Mn 0.93583 0.06417 0.50000 1.00000
  Mn2 Mn 0.06417 0.93583 0.50000 1.00000
  Ag1 Ag 0.79600 0.20400 0.50000 1.00000
  Ag2 Ag 0.20400 0.79600 0.50000 1.00000
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