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NdEr3(CoGe)4

Alexandria ALEX

Alex-ID: agm020925035 · Space group: Pm (#6)

Basic Information

Formula
NdEr3(CoGe)4
Alex-ID
agm020925035
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
210.65
ų
Cell a
6.9610
Å
Cell b
4.2651
Å
Cell c
7.0956
Å
α angle
90.00
°
β angle
90.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3(CoGe)4
Nd
1.00 · 8.3%
Er
3.00 · 25.0%
Co
4.00 · 33.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6387
eV/atom
Corrected total energy
-73.0893
eV
Raw total energy
-73.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
8.1788
Total magnetisation
0.1475
μB

Additional Information

Prototype ID

AB3C4D4_28_spg6

Decomposition

ErCoGe NdCoGe

Computed at

2025-02-04 11:39:59

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: agm020925035).

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 agm020925035
data_agm020925035
_cell_length_a     6.96105
_cell_length_b     4.26508
_cell_length_c     7.09559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.57180
_cell_angle_gamma  90.00000
_cell_volume       210.65354
_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 0.48764 0.50000 0.81114 1.00000
  Er1 Er 0.98563 0.50000 0.69367 1.00000
  Er2 Er 0.51655 0.00000 0.20020 1.00000
  Er3 Er 0.01771 0.00000 0.30451 1.00000
  Co1 Co 0.65333 0.50000 0.42701 1.00000
  Co2 Co 0.14499 0.50000 0.06790 1.00000
  Co3 Co 0.34402 0.00000 0.56103 1.00000
  Co4 Co 0.84794 0.00000 0.93698 1.00000
  Ge1 Ge 0.80305 0.50000 0.10935 1.00000
  Ge2 Ge 0.29810 0.50000 0.39218 1.00000
  Ge3 Ge 0.19522 0.00000 0.89880 1.00000
  Ge4 Ge 0.70581 0.00000 0.59723 1.00000
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