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Er16Mg3InCo4

Alexandria ALEX

Alex-ID: agm020903911 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Er16Mg3InCo4
Alex-ID
agm020903911
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
601.53
ų
Cell a
9.4576
Å
Cell b
9.4576
Å
Cell c
9.4576
Å
α angle
60.25
°
β angle
60.25
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er16Mg3InCo4
Er
16.00 · 66.7%
Mg
3.00 · 12.5%
In
1.00 · 4.2%
Co
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2102
eV/atom
Corrected total energy
-113.9566
eV
Raw total energy
-113.9566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Er16Mg3InCo4

Computed at

2024-09-30 12:12:46.077190

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: agm020903911).

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 agm020903911
data_agm020903911
_cell_length_a     9.45763
_cell_length_b     9.45763
_cell_length_c     9.45763
_cell_angle_alpha  60.24738
_cell_angle_beta   60.24738
_cell_angle_gamma  60.24738
_cell_volume       601.53026
_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 0.56239 0.93766 0.56239 1.00000
  Er2 Er 0.93766 0.56239 0.56239 1.00000
  Er3 Er 0.56239 0.56239 0.93766 1.00000
  Er4 Er 0.93831 0.56159 0.93831 1.00000
  Er5 Er 0.56159 0.93831 0.93831 1.00000
  Er6 Er 0.93831 0.93831 0.56159 1.00000
  Er7 Er 0.18609 0.81303 0.18609 1.00000
  Er8 Er 0.81303 0.18609 0.18609 1.00000
  Er9 Er 0.18609 0.18609 0.81303 1.00000
  Er10 Er 0.81131 0.18846 0.81131 1.00000
  Er11 Er 0.18846 0.81131 0.81131 1.00000
  Er12 Er 0.81131 0.81131 0.18846 1.00000
  Er13 Er 0.34365 0.34365 0.34365 1.00000
  Er14 Er 0.34582 0.34582 0.96441 1.00000
  Er15 Er 0.96441 0.34582 0.34582 1.00000
  Er16 Er 0.34582 0.96441 0.34582 1.00000
  Mg1 Mg 0.57957 0.57957 0.26462 1.00000
  Mg2 Mg 0.26462 0.57957 0.57957 1.00000
  Mg3 Mg 0.57957 0.26462 0.57957 1.00000
  In1 In 0.58193 0.58193 0.58193 1.00000
  Co1 Co 0.14054 0.14054 0.14054 1.00000
  Co2 Co 0.13940 0.13940 0.57831 1.00000
  Co3 Co 0.57831 0.13940 0.13940 1.00000
  Co4 Co 0.13940 0.57831 0.13940 1.00000
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