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Er10(GeP)3

Alexandria ALEX

Alex-ID: agm008412622 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er10(GeP)3
Alex-ID
agm008412622
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
367.68
ų
Cell a
8.2980
Å
Cell b
8.2980
Å
Cell c
6.1659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er10(GeP)3
Er
10.00 · 62.5%
Ge
3.00 · 18.8%
P
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.9518
eV/atom
Corrected total energy
-90.9391
eV
Raw total energy
-90.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Er6P5 Er5Ge3 Er

Computed at

2024-07-13 02:39:07.944739

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: agm008412622).

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 agm008412622
data_agm008412622
_cell_length_a     8.29796
_cell_length_b     8.29796
_cell_length_c     6.16587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       367.67811
_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 0.66667 0.33333 0.24597 1.00000
  Er2 Er 0.33333 0.66667 0.24597 1.00000
  Er3 Er 0.33333 0.66667 0.75403 1.00000
  Er4 Er 0.66667 0.33333 0.75403 1.00000
  Er5 Er 0.00000 0.75572 0.50000 1.00000
  Er6 Er 0.75572 0.00000 0.50000 1.00000
  Er7 Er 0.24428 0.24428 0.50000 1.00000
  Er8 Er 0.00000 0.24577 0.00000 1.00000
  Er9 Er 0.24577 0.00000 0.00000 1.00000
  Er10 Er 0.75423 0.75423 0.00000 1.00000
  Ge1 Ge 0.00000 0.39361 0.50000 1.00000
  Ge2 Ge 0.39361 0.00000 0.50000 1.00000
  Ge3 Ge 0.60639 0.60639 0.50000 1.00000
  P1 P 0.00000 0.61232 0.00000 1.00000
  P2 P 0.61232 0.00000 0.00000 1.00000
  P3 P 0.38768 0.38768 0.00000 1.00000
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