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Nd2Er4Ge3O2

Alexandria ALEX

Alex-ID: agm004489031 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Er4Ge3O2
Alex-ID
agm004489031
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
246.53
ų
Cell a
4.5303
Å
Cell b
4.5303
Å
Cell c
12.4315
Å
α angle
100.50
°
β angle
100.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er4Ge3O2
Nd
2.00 · 18.2%
Er
4.00 · 36.4%
Ge
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-1.7235
eV/atom
Corrected total energy
-70.5229
eV
Raw total energy
-69.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
8.2297
Total magnetisation
0.0541
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Nd4Ge3 Er5Ge3 Er2O3 Nd

Computed at

2022-06-18 05:12:54.481698

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: agm004489031).

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 agm004489031
data_agm004489031
_cell_length_a     4.53032
_cell_length_b     4.53032
_cell_length_c     12.43152
_cell_angle_alpha  100.49858
_cell_angle_beta   100.49858
_cell_angle_gamma  90.00000
_cell_volume       246.52581
_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
  Nd1 Nd 0.30217 0.30217 0.60433 1.00000
  Nd2 Nd 0.69783 0.69783 0.39567 1.00000
  Er1 Er 0.42065 0.92065 0.84131 1.00000
  Er2 Er 0.92065 0.42065 0.84131 1.00000
  Er3 Er 0.07935 0.57935 0.15869 1.00000
  Er4 Er 0.57935 0.07935 0.15869 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17115 0.17115 0.34231 1.00000
  Ge3 Ge 0.82885 0.82885 0.65769 1.00000
  O1 O 0.41016 0.41016 0.82031 1.00000
  O2 O 0.58984 0.58984 0.17969 1.00000
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