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ErMn2Ge3

Alexandria ALEX

Alex-ID: agm005802019 · Space group: Cmcm (#63)

Basic Information

Formula
ErMn2Ge3
Alex-ID
agm005802019
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.05
ų
Cell a
4.1666
Å
Cell b
6.3925
Å
Cell c
8.1827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMn2Ge3
Er
2.00 · 16.7%
Mn
4.00 · 33.3%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-77.1233
eV
Raw total energy
-77.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
6.7088
Total magnetisation
2.5427
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Er3Ge5 Er3Ge4 Er(MnGe)6

Computed at

2023-08-22 18:32:43.474347

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: agm005802019).

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 agm005802019
data_agm005802019
_cell_length_a     4.16664
_cell_length_b     6.39245
_cell_length_c     8.18274
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00021
_cell_angle_gamma  109.02030
_cell_volume       206.04850
_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 0.20347 0.40693 0.25000 1.00000
  Er2 Er 0.79653 0.59307 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.47103 0.94206 0.25000 1.00000
  Mn4 Mn 0.52897 0.05794 0.75000 1.00000
  Ge1 Ge 0.61767 0.23534 0.02983 1.00000
  Ge2 Ge 0.12618 0.25236 0.75000 1.00000
  Ge3 Ge 0.61767 0.23534 0.47017 1.00000
  Ge4 Ge 0.87382 0.74764 0.25000 1.00000
  Ge5 Ge 0.38233 0.76466 0.97017 1.00000
  Ge6 Ge 0.38233 0.76466 0.52983 1.00000
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