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Na4Eu2GeAs4

Alexandria ALEX

Alex-ID: agm003227645 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Na4Eu2GeAs4
Alex-ID
agm003227645
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
588.27
ų
Cell a
9.6094
Å
Cell b
9.6094
Å
Cell c
7.3445
Å
α angle
88.93
°
β angle
88.93
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Eu2GeAs4
Na
8.00 · 36.4%
Eu
4.00 · 18.2%
Ge
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.6569
eV/atom
Corrected total energy
-112.5335
eV
Raw total energy
-112.5335
eV

Electronic Structure

Indirect band gap
0.0197
eV
Direct band gap
0.0277
eV
DOS at Fermi level
68.8686
Total magnetisation
-0.0383
μB

Additional Information

Prototype ID

AB2C4D4_7_spg36

Decomposition

Na5GeAs3 Eu4As3 Eu3(GeAs2)2 Ge

Computed at

2021-12-10 05:11:41.236564

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: agm003227645).

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 agm003227645
data_agm003227645
_cell_length_a     9.60945
_cell_length_b     9.60945
_cell_length_c     7.34453
_cell_angle_alpha  88.93050
_cell_angle_beta   88.93050
_cell_angle_gamma  119.77401
_cell_volume       588.26779
_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
  Na1 Na 0.47378 0.94164 0.38313 1.00000
  Na2 Na 0.94164 0.47378 0.88313 1.00000
  Na3 Na 0.86501 0.72090 0.17345 1.00000
  Na4 Na 0.28767 0.13381 0.22703 1.00000
  Na5 Na 0.84875 0.14032 0.20493 1.00000
  Na6 Na 0.13381 0.28767 0.72703 1.00000
  Na7 Na 0.72090 0.86501 0.67345 1.00000
  Na8 Na 0.14032 0.84875 0.70493 1.00000
  Eu1 Eu 0.04786 0.52672 0.38424 1.00000
  Eu2 Eu 0.48402 0.52792 0.37812 1.00000
  Eu3 Eu 0.52672 0.04786 0.88424 1.00000
  Eu4 Eu 0.52792 0.48402 0.87812 1.00000
  Ge1 Ge 0.66177 0.32934 0.49909 1.00000
  Ge2 Ge 0.32934 0.66177 0.99909 1.00000
  As1 As 0.65832 0.33532 0.15387 1.00000
  As2 As 0.33532 0.65832 0.65387 1.00000
  As3 As 0.19554 0.37971 0.12329 1.00000
  As4 As 0.62115 0.80979 0.08770 1.00000
  As5 As 0.19793 0.81232 0.10311 1.00000
  As6 As 0.80979 0.62115 0.58770 1.00000
  As7 As 0.37971 0.19554 0.62329 1.00000
  As8 As 0.81232 0.19793 0.60311 1.00000
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