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ErMgGe

Alexandria ALEX

Alex-ID: agm005676478 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ErMgGe
Alex-ID
agm005676478
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.18
ų
Cell a
4.1566
Å
Cell b
4.1566
Å
Cell c
8.1416
Å
α angle
104.79
°
β angle
104.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMgGe
Er
2.00 · 33.3%
Mg
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6481
eV/atom
Corrected total energy
-25.4382
eV
Raw total energy
-25.4382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.8909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ErMgGe

Computed at

2023-06-17 19:29:25.461744

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: agm005676478).

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 agm005676478
data_agm005676478
_cell_length_a     4.15657
_cell_length_b     4.15657
_cell_length_c     8.14157
_cell_angle_alpha  104.78892
_cell_angle_beta   104.78892
_cell_angle_gamma  90.00221
_cell_volume       131.17748
_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 0.32943 0.32943 0.65886 1.00000
  Er2 Er 0.67057 0.67057 0.34114 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.86394 0.86394 0.72788 1.00000
  Ge2 Ge 0.13606 0.13606 0.27212 1.00000
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