Navigation

HEAS Data Platform · Materials Science Database

Y2MgCoRh

Alexandria ALEX

Alex-ID: agm054056757 · Space group: P2_1/m (#11)

Basic Information

Formula
Y2MgCoRh
Alex-ID
agm054056757
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.79
ų
Cell a
7.3220
Å
Cell b
4.0179
Å
Cell c
7.7886
Å
α angle
90.00
°
β angle
114.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgCoRh
Y
4.00 · 40.0%
Mg
2.00 · 20.0%
Co
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4726
eV/atom
Corrected total energy
-62.7182
eV
Raw total energy
-62.7182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.1175
Total magnetisation
1.4470
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

YMgRh YCo

Computed at

2024-12-08 15:32:46

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: agm054056757).

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 agm054056757
data_agm054056757
_cell_length_a     7.32203
_cell_length_b     4.01789
_cell_length_c     7.78861
_cell_angle_alpha  90.00000
_cell_angle_beta   114.32366
_cell_angle_gamma  90.00000
_cell_volume       208.79465
_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
  Y1 Y 0.12824 0.25000 0.39214 1.00000
  Y2 Y 0.56069 0.25000 0.20809 1.00000
  Y3 Y 0.87176 0.75000 0.60786 1.00000
  Y4 Y 0.43931 0.75000 0.79191 1.00000
  Mg1 Mg 0.16707 0.75000 0.06909 1.00000
  Mg2 Mg 0.83293 0.25000 0.93091 1.00000
  Co1 Co 0.44800 0.75000 0.43628 1.00000
  Co2 Co 0.55200 0.25000 0.56372 1.00000
  Rh1 Rh 0.83058 0.75000 0.17900 1.00000
  Rh2 Rh 0.16942 0.25000 0.82100 1.00000
Get direct link