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Er2Th2ZnGa4

Alexandria ALEX

Alex-ID: agm004568232 · Space group: I4/mmm (#139)

Basic Information

Formula
Er2Th2ZnGa4
Alex-ID
agm004568232
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.70
ų
Cell a
6.5933
Å
Cell b
6.5933
Å
Cell c
6.5933
Å
α angle
95.90
°
β angle
116.65
°
γ angle
116.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Th2ZnGa4
Er
2.00 · 22.2%
Th
2.00 · 22.2%
Zn
1.00 · 11.1%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3152
eV/atom
Formation energy
-0.2521
eV/atom
Corrected total energy
-39.6350
eV
Raw total energy
-39.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.6642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

ErGa ErZnGa ThGa

Computed at

2022-06-19 23:26:44.613669

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: agm004568232).

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 agm004568232
data_agm004568232
_cell_length_a     6.59325
_cell_length_b     6.59325
_cell_length_c     6.59325
_cell_angle_alpha  95.90255
_cell_angle_beta   116.65272
_cell_angle_gamma  116.65272
_cell_volume       211.70488
_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 0.00000 0.68978 0.68978 1.00000
  Er2 Er 0.00000 0.31022 0.31022 1.00000
  Th1 Th 0.50000 0.75000 0.25000 1.00000
  Th2 Th 0.50000 0.25000 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.75220 0.24780 1.00000
  Ga2 Ga 0.50440 0.75220 0.75220 1.00000
  Ga3 Ga 0.00000 0.24780 0.75220 1.00000
  Ga4 Ga 0.49560 0.24780 0.24780 1.00000
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