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SrErZr2(Zn3Fe8)2

Alexandria ALEX

Alex-ID: agm010644802 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SrErZr2(Zn3Fe8)2
Alex-ID
agm010644802
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
372.86
ų
Cell a
6.6135
Å
Cell b
6.6135
Å
Cell c
12.2636
Å
α angle
90.40
°
β angle
90.40
°
γ angle
44.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrErZr2(Zn3Fe8)2
Sr
1.00 · 3.8%
Er
1.00 · 3.8%
Zr
2.00 · 7.7%
Zn
6.00 · 23.1%
Fe
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-166.1427
eV
Raw total energy
-166.1427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.3348
Total magnetisation
32.8704
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

ErZn3 Zr3ZnFe8 SrErZn4 SrZn5 Fe

Computed at

2024-06-24 11:56:00.934670

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: agm010644802).

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 agm010644802
data_agm010644802
_cell_length_a     6.61347
_cell_length_b     6.61347
_cell_length_c     12.26363
_cell_angle_alpha  90.39640
_cell_angle_beta   90.39640
_cell_angle_gamma  44.03930
_cell_volume       372.85997
_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 0.50514 0.50514 0.49492 1.00000
  Er1 Er 0.00669 0.00669 0.99365 1.00000
  Zr1 Zr 0.69054 0.69054 0.30649 1.00000
  Zr2 Zr 0.19145 0.19145 0.81140 1.00000
  Zn1 Zn 0.32421 0.32421 0.32906 1.00000
  Zn2 Zn 0.82496 0.82496 0.83587 1.00000
  Zn3 Zn 0.16665 0.16665 0.17319 1.00000
  Zn4 Zn 0.66875 0.66875 0.67797 1.00000
  Zn5 Zn 0.84471 0.84471 0.15389 1.00000
  Zn6 Zn 0.34324 0.34324 0.65833 1.00000
  Fe1 Fe 0.58505 0.58505 0.09274 1.00000
  Fe2 Fe 0.09105 0.09105 0.60099 1.00000
  Fe3 Fe 0.90096 0.90096 0.40662 1.00000
  Fe4 Fe 0.40559 0.40559 0.91611 1.00000
  Fe5 Fe 0.11697 0.11697 0.38188 1.00000
  Fe6 Fe 0.61441 0.61441 0.88656 1.00000
  Fe7 Fe 0.38016 0.38016 0.11842 1.00000
  Fe8 Fe 0.87873 0.87873 0.62271 1.00000
  Fe9 Fe 0.24358 0.74820 0.25138 1.00000
  Fe10 Fe 0.74586 0.24401 0.75898 1.00000
  Fe11 Fe 0.74820 0.24358 0.25138 1.00000
  Fe12 Fe 0.24401 0.74586 0.75898 1.00000
  Fe13 Fe 0.99724 0.49476 0.50402 1.00000
  Fe14 Fe 0.49396 0.99316 0.00521 1.00000
  Fe15 Fe 0.49476 0.99724 0.50402 1.00000
  Fe16 Fe 0.99316 0.49396 0.00521 1.00000
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