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Er2Zr3Mn2

Alexandria ALEX

Alex-ID: agm009769396 · Space group: C2/m (#12)

Basic Information

Formula
Er2Zr3Mn2
Alex-ID
agm009769396
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.27
ų
Cell a
3.4980
Å
Cell b
5.9593
Å
Cell c
7.8988
Å
α angle
73.58
°
β angle
77.25
°
γ angle
72.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zr3Mn2
Er
2.00 · 28.6%
Zr
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-52.8509
eV
Raw total energy
-52.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.8005
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

ZrMn2 Er Zr

Computed at

2024-04-19 03:31:43.477930

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: agm009769396).

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 agm009769396
data_agm009769396
_cell_length_a     3.49796
_cell_length_b     5.95934
_cell_length_c     7.89881
_cell_angle_alpha  73.58290
_cell_angle_beta   77.24651
_cell_angle_gamma  72.93282
_cell_volume       149.27152
_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
  Er1 Er 0.34591 0.00578 0.80220 1.00000
  Er2 Er 0.65409 0.99422 0.19780 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.12266 0.69381 0.56111 1.00000
  Zr3 Zr 0.87734 0.30619 0.43889 1.00000
  Mn1 Mn 0.33550 0.59143 0.23726 1.00000
  Mn2 Mn 0.66450 0.40857 0.76274 1.00000
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