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ErTmGeIr

Alexandria ALEX

Alex-ID: agm019727572 · Space group: Amm2 (#38)

Basic Information

Formula
ErTmGeIr
Alex-ID
agm019727572
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
86.50
ų
Cell a
5.6179
Å
Cell b
5.6179
Å
Cell c
4.1219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmGeIr
Er
1.00 · 25.0%
Tm
1.00 · 25.0%
Ge
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.8799
eV/atom
Corrected total energy
-26.0325
eV
Raw total energy
-26.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_148_spg38

Decomposition

Tm5Ir3 Tm3Ge3Ir2 Er4Ge3 Er2Ge2Ir

Computed at

2025-04-13 22:16:42

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: agm019727572).

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 agm019727572
data_agm019727572
_cell_length_a     5.61792
_cell_length_b     5.61792
_cell_length_c     4.12193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.32570
_cell_volume       86.49771
_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 0.14273 0.85727 0.00000 1.00000
  Tm1 Tm 0.86144 0.13856 0.50000 1.00000
  Ge1 Ge 0.57569 0.42431 0.50000 1.00000
  Ir1 Ir 0.42015 0.57985 0.00000 1.00000
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