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ErMg3(ZrCu3)2

Alexandria ALEX

Alex-ID: agm045920110 · Space group: Immm (#71)

Basic Information

Formula
ErMg3(ZrCu3)2
Alex-ID
agm045920110
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.64
ų
Cell a
7.9127
Å
Cell b
7.9127
Å
Cell c
7.9127
Å
α angle
146.32
°
β angle
131.89
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg3(ZrCu3)2
Er
1.00 · 8.3%
Mg
3.00 · 25.0%
Zr
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-53.3701
eV
Raw total energy
-53.3701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

MgZrCu2 Mg2Cu Er2MgCu2 ErMgCu4

Computed at

2024-12-03 10:39:56

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: agm045920110).

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 agm045920110
data_agm045920110
_cell_length_a     7.91265
_cell_length_b     7.91265
_cell_length_c     7.91265
_cell_angle_alpha  146.32064
_cell_angle_beta   131.89014
_cell_angle_gamma  60.00937
_cell_volume       202.63964
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.66444 0.16444 0.50000 1.00000
  Mg2 Mg 0.33556 0.83556 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.83104 0.83104 0.00000 1.00000
  Zr2 Zr 0.16896 0.16896 0.00000 1.00000
  Cu1 Cu 0.40974 0.67077 0.73897 1.00000
  Cu2 Cu 0.22964 0.00000 0.22964 1.00000
  Cu3 Cu 0.59026 0.32923 0.26103 1.00000
  Cu4 Cu 0.06821 0.32923 0.73897 1.00000
  Cu5 Cu 0.77036 0.00000 0.77036 1.00000
  Cu6 Cu 0.93179 0.67077 0.26103 1.00000
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