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Er2Th2GeIr4

Alexandria ALEX

Alex-ID: agm004566652 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2Th2GeIr4
Alex-ID
agm004566652
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.75
ų
Cell a
6.5804
Å
Cell b
6.5804
Å
Cell c
6.5804
Å
α angle
89.03
°
β angle
120.56
°
γ angle
120.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Th2GeIr4
Er
2.00 · 22.2%
Th
2.00 · 22.2%
Ge
1.00 · 11.1%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.6347
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-66.9201
eV
Raw total energy
-66.9201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
7.5466
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Er5Ir4 ErIr2 ErGeIr ThIr

Computed at

2022-06-19 13:56:40.787940

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: agm004566652).

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 agm004566652
data_agm004566652
_cell_length_a     6.58045
_cell_length_b     6.58045
_cell_length_c     6.58045
_cell_angle_alpha  89.03084
_cell_angle_beta   120.56111
_cell_angle_gamma  120.56111
_cell_volume       199.74894
_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 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Th1 Th 1.00000 0.69067 0.69067 1.00000
  Th2 Th 0.00000 0.30933 0.30933 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.73594 0.26406 1.00000
  Ir2 Ir 0.47188 0.73594 0.73594 1.00000
  Ir3 Ir 0.00000 0.26406 0.73594 1.00000
  Ir4 Ir 0.52812 0.26406 0.26406 1.00000
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