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Er2GePIr6

Alexandria ALEX

Alex-ID: agm004933744 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Er2GePIr6
Alex-ID
agm004933744
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
370.24
ų
Cell a
5.4217
Å
Cell b
7.9136
Å
Cell c
8.6292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2GePIr6
Er
4.00 · 20.0%
Ge
2.00 · 10.0%
P
2.00 · 10.0%
Ir
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2632
eV/atom
Formation energy
-0.4746
eV/atom
Corrected total energy
-154.1308
eV
Raw total energy
-154.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.0409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_519_spg59

Decomposition

Er2P2Ir5 ErIr2 Er4Ge6Ir7 Ir

Computed at

2022-08-01 13:03:01.470306

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: agm004933744).

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 agm004933744
data_agm004933744
_cell_length_a     5.42172
_cell_length_b     7.91364
_cell_length_c     8.62924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.24211
_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 0.71814 0.27362 1.00000
  Er2 Er 0.00000 0.28186 0.77362 1.00000
  Er3 Er 0.50000 0.71814 0.72638 1.00000
  Er4 Er 0.00000 0.28186 0.22638 1.00000
  Ge1 Ge 0.00000 0.72679 0.50000 1.00000
  Ge2 Ge 0.50000 0.27321 0.00000 1.00000
  P1 P 0.50000 0.23913 0.50000 1.00000
  P2 P 0.00000 0.76087 0.00000 1.00000
  Ir1 Ir 0.50000 0.09850 0.25134 1.00000
  Ir2 Ir 0.50000 0.09850 0.74866 1.00000
  Ir3 Ir 0.00000 0.90150 0.24866 1.00000
  Ir4 Ir 0.00000 0.90150 0.75134 1.00000
  Ir5 Ir 0.24457 0.99927 0.50000 1.00000
  Ir6 Ir 0.75543 0.99927 0.50000 1.00000
  Ir7 Ir 0.24167 0.46588 0.50000 1.00000
  Ir8 Ir 0.75833 0.46588 0.50000 1.00000
  Ir9 Ir 0.74167 0.53412 0.00000 1.00000
  Ir10 Ir 0.25833 0.53412 0.00000 1.00000
  Ir11 Ir 0.25543 0.00073 0.00000 1.00000
  Ir12 Ir 0.74457 0.00073 0.00000 1.00000
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