Navigation

HEAS Data Platform · Materials Science Database

Y2Tm(MgRh2)3

Alexandria ALEX

Alex-ID: agm048449077 · Space group: Immm (#71)

Basic Information

Formula
Y2Tm(MgRh2)3
Alex-ID
agm048449077
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.30
ų
Cell a
8.0272
Å
Cell b
8.0272
Å
Cell c
8.0272
Å
α angle
146.45
°
β angle
131.76
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm(MgRh2)3
Y
2.00 · 16.7%
Tm
1.00 · 8.3%
Mg
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7206
eV/atom
Corrected total energy
-74.9379
eV
Raw total energy
-74.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

TmMgRh2 YMgRh2

Computed at

2024-11-02 01:32:07.748180

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: agm048449077).

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 agm048449077
data_agm048449077
_cell_length_a     8.02724
_cell_length_b     8.02724
_cell_length_c     8.02724
_cell_angle_alpha  146.44538
_cell_angle_beta   131.76310
_cell_angle_gamma  60.03893
_cell_volume       211.30214
_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 0.66627 0.16627 0.50000 1.00000
  Y2 Y 0.33373 0.83373 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.83320 0.83320 0.00000 1.00000
  Mg2 Mg 0.16680 0.16680 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.08289 0.33474 0.74816 1.00000
  Rh2 Rh 0.24510 0.00000 0.24510 1.00000
  Rh3 Rh 0.91711 0.66526 0.25184 1.00000
  Rh4 Rh 0.41342 0.66526 0.74816 1.00000
  Rh5 Rh 0.75490 0.00000 0.75490 1.00000
  Rh6 Rh 0.58658 0.33474 0.25184 1.00000
Get direct link