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Er2Ta3Ge4

Alexandria ALEX

Alex-ID: agm005676388 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Er2Ta3Ge4
Alex-ID
agm005676388
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
335.40
ų
Cell a
7.0042
Å
Cell b
7.1310
Å
Cell c
7.1278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ta3Ge4
Er
4.00 · 22.2%
Ta
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6459
eV/atom
Corrected total energy
-137.9332
eV
Raw total energy
-137.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Er2Ta3Ge4

Computed at

2023-06-27 02:35:30.914705

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: agm005676388).

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 agm005676388
data_agm005676388
_cell_length_a     7.00419
_cell_length_b     7.13105
_cell_length_c     7.12779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.59413
_cell_volume       335.39716
_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 0.55714 0.18623 0.32924 1.00000
  Er2 Er 0.94286 0.81377 0.82924 1.00000
  Er3 Er 0.44286 0.81377 0.67076 1.00000
  Er4 Er 0.05714 0.18623 0.17076 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.74587 0.25490 0.82494 1.00000
  Ta4 Ta 0.75413 0.74510 0.32494 1.00000
  Ta5 Ta 0.25413 0.74510 0.17506 1.00000
  Ta6 Ta 0.24587 0.25490 0.67506 1.00000
  Ge1 Ge 0.85509 0.08432 0.53591 1.00000
  Ge2 Ge 0.64491 0.91568 0.03591 1.00000
  Ge3 Ge 0.14491 0.91568 0.46409 1.00000
  Ge4 Ge 0.35509 0.08432 0.96409 1.00000
  Ge5 Ge 0.86494 0.48890 0.13205 1.00000
  Ge6 Ge 0.63506 0.51110 0.63205 1.00000
  Ge7 Ge 0.13506 0.51110 0.86795 1.00000
  Ge8 Ge 0.36494 0.48890 0.36795 1.00000
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