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Er3Zr7Os4

Alexandria ALEX

Alex-ID: agm010083002 · Space group: C2/m (#12)

Basic Information

Formula
Er3Zr7Os4
Alex-ID
agm010083002
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.28
ų
Cell a
8.6014
Å
Cell b
8.6014
Å
Cell c
10.3087
Å
α angle
56.14
°
β angle
56.14
°
γ angle
30.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zr7Os4
Er
3.00 · 21.4%
Zr
7.00 · 50.0%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-121.6448
eV
Raw total energy
-121.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Zr4Os3 Zr7Os2 Er3Os

Computed at

2024-03-09 03:25:53.319517

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: agm010083002).

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 agm010083002
data_agm010083002
_cell_length_a     8.60142
_cell_length_b     8.60142
_cell_length_c     10.30871
_cell_angle_alpha  56.14256
_cell_angle_beta   56.14256
_cell_angle_gamma  30.08414
_cell_volume       312.27902
_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 0.69164 0.69164 0.80506 1.00000
  Er2 Er 0.30836 0.30836 0.19494 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.69161 0.69161 0.46758 1.00000
  Zr2 Zr 0.50825 0.50825 0.20799 1.00000
  Zr3 Zr 0.16070 0.16070 0.08268 1.00000
  Zr4 Zr 0.30839 0.30839 0.53242 1.00000
  Zr5 Zr 0.83930 0.83930 0.91732 1.00000
  Zr6 Zr 0.00000 0.00000 0.00000 1.00000
  Zr7 Zr 0.49175 0.49175 0.79201 1.00000
  Os1 Os 0.32563 0.32563 0.78395 1.00000
  Os2 Os 0.67437 0.67437 0.21605 1.00000
  Os3 Os 0.10631 0.10631 0.65907 1.00000
  Os4 Os 0.89369 0.89369 0.34093 1.00000
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