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HEAS Data Platform · Materials Science Database

Er2MgNiIr

Alexandria ALEX

Alex-ID: agm048677582 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Er2MgNiIr
Alex-ID
agm048677582
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.86
ų
Cell a
7.0257
Å
Cell b
4.1182
Å
Cell c
7.5508
Å
α angle
90.00
°
β angle
113.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2MgNiIr
Er
4.00 · 40.0%
Mg
2.00 · 20.0%
Ni
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6216
eV/atom
Corrected total energy
-56.9463
eV
Raw total energy
-56.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Er2MgNiIr

Computed at

2025-03-29 13:32:57

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: agm048677582).

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 agm048677582
data_agm048677582
_cell_length_a     7.02568
_cell_length_b     4.11824
_cell_length_c     7.55082
_cell_angle_alpha  90.00000
_cell_angle_beta   113.15971
_cell_angle_gamma  90.00000
_cell_volume       200.86482
_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 0.63090 0.25000 0.39759 1.00000
  Er2 Er 0.05493 0.25000 0.20685 1.00000
  Er3 Er 0.36910 0.75000 0.60241 1.00000
  Er4 Er 0.94507 0.75000 0.79315 1.00000
  Mg1 Mg 0.66108 0.75000 0.06196 1.00000
  Mg2 Mg 0.33892 0.25000 0.93804 1.00000
  Ni1 Ni 0.93498 0.75000 0.41801 1.00000
  Ni2 Ni 0.06502 0.25000 0.58199 1.00000
  Ir1 Ir 0.32943 0.75000 0.18906 1.00000
  Ir2 Ir 0.67057 0.25000 0.81094 1.00000
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