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Er7Fe4SnGe12

Alexandria ALEX

Alex-ID: agm021369833 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Er7Fe4SnGe12
Alex-ID
agm021369833
Elements
4
Sites
24
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
451.08
ų
Cell a
10.3731
Å
Cell b
10.3731
Å
Cell c
4.1921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Fe4SnGe12
Er
7.00 · 29.2%
Fe
4.00 · 16.7%
Sn
1.00 · 4.2%
Ge
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6000
eV/atom
Corrected total energy
-139.6021
eV
Raw total energy
-139.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3722
Total magnetisation
3.4803
μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

Er7Fe4SnGe12

Computed at

2024-09-13 14:27:42.006252

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: agm021369833).

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 agm021369833
data_agm021369833
_cell_length_a     10.37311
_cell_length_b     10.37311
_cell_length_c     4.19209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.07564
_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 0.32762 0.67668 0.50000 1.00000
  Er2 Er 0.67238 0.32332 0.50000 1.00000
  Er3 Er 0.32332 0.32762 0.50000 1.00000
  Er4 Er 0.67668 0.67238 0.50000 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Er6 Er 0.00000 0.50000 0.50000 1.00000
  Er7 Er 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.11746 0.72089 0.00000 1.00000
  Fe2 Fe 0.88254 0.27911 0.00000 1.00000
  Fe3 Fe 0.27911 0.11746 0.00000 1.00000
  Fe4 Fe 0.72089 0.88254 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.21154 0.51452 0.00000 1.00000
  Ge2 Ge 0.78846 0.48548 0.00000 1.00000
  Ge3 Ge 0.48548 0.21154 0.00000 1.00000
  Ge4 Ge 0.51452 0.78846 0.00000 1.00000
  Ge5 Ge 0.28597 0.88663 0.00000 1.00000
  Ge6 Ge 0.71403 0.11337 0.00000 1.00000
  Ge7 Ge 0.11337 0.28597 0.00000 1.00000
  Ge8 Ge 0.88663 0.71403 0.00000 1.00000
  Ge9 Ge 0.07107 0.80586 0.50000 1.00000
  Ge10 Ge 0.92893 0.19414 0.50000 1.00000
  Ge11 Ge 0.19414 0.07107 0.50000 1.00000
  Ge12 Ge 0.80586 0.92893 0.50000 1.00000
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