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Er16Zn3GaRh4

Alexandria ALEX

Alex-ID: agm021001567 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Er16Zn3GaRh4
Alex-ID
agm021001567
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
584.91
ų
Cell a
9.3893
Å
Cell b
9.3893
Å
Cell c
9.3893
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er16Zn3GaRh4
Er
16.00 · 66.7%
Zn
3.00 · 12.5%
Ga
1.00 · 4.2%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.5123
eV/atom
Corrected total energy
-121.5700
eV
Raw total energy
-121.5700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8793
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Er4ZnRh Er5Rh2 Er3Ga2

Computed at

2025-03-09 10:17:41

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: agm021001567).

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 agm021001567
data_agm021001567
_cell_length_a     9.38928
_cell_length_b     9.38928
_cell_length_c     9.38928
_cell_angle_alpha  59.97041
_cell_angle_beta   59.97041
_cell_angle_gamma  59.97041
_cell_volume       584.91166
_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 0.56510 0.93754 0.56510 1.00000
  Er2 Er 0.56510 0.56510 0.93754 1.00000
  Er3 Er 0.93754 0.56510 0.56510 1.00000
  Er4 Er 0.93701 0.56445 0.93701 1.00000
  Er5 Er 0.93701 0.93701 0.56445 1.00000
  Er6 Er 0.56445 0.93701 0.93701 1.00000
  Er7 Er 0.19090 0.80995 0.19090 1.00000
  Er8 Er 0.19090 0.19090 0.80995 1.00000
  Er9 Er 0.80995 0.19090 0.19090 1.00000
  Er10 Er 0.80828 0.19335 0.80828 1.00000
  Er11 Er 0.80828 0.80828 0.19335 1.00000
  Er12 Er 0.19335 0.80828 0.80828 1.00000
  Er13 Er 0.35476 0.35476 0.35476 1.00000
  Er14 Er 0.93396 0.35655 0.35655 1.00000
  Er15 Er 0.35655 0.35655 0.93396 1.00000
  Er16 Er 0.35655 0.93396 0.35655 1.00000
  Zn1 Zn 0.26287 0.57870 0.57870 1.00000
  Zn2 Zn 0.57870 0.57870 0.26287 1.00000
  Zn3 Zn 0.57870 0.26287 0.57870 1.00000
  Ga1 Ga 0.58149 0.58149 0.58149 1.00000
  Rh1 Rh 0.14487 0.14487 0.14487 1.00000
  Rh2 Rh 0.56832 0.14387 0.14387 1.00000
  Rh3 Rh 0.14387 0.14387 0.56832 1.00000
  Rh4 Rh 0.14387 0.56832 0.14387 1.00000
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