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Y3Rh

Alexandria ALEX

Alex-ID: agm003296512 · Space group: I-42m (#121)

Basic Information

Formula
Y3Rh
Alex-ID
agm003296512
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
424.29
ų
Cell a
6.1604
Å
Cell b
8.8519
Å
Cell c
8.8519
Å
α angle
83.06
°
β angle
69.64
°
γ angle
69.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Rh
Y
12.00 · 75.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.4616
eV/atom
Corrected total energy
-114.3483
eV
Raw total energy
-114.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
12.2466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1741_spg82

Decomposition

Y3Rh

Computed at

2022-01-17 20:06:16.363144

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: agm003296512).

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 agm003296512
data_agm003296512
_cell_length_a     6.16044
_cell_length_b     8.85186
_cell_length_c     8.85186
_cell_angle_alpha  83.05697
_cell_angle_beta   69.64326
_cell_angle_gamma  69.64330
_cell_volume       424.29203
_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 0.34495 0.99996 0.81045 1.00000
  Y2 Y 0.15559 0.99990 0.18938 1.00000
  Y3 Y 0.84446 0.81062 0.99998 1.00000
  Y4 Y 0.65499 0.18955 0.00015 1.00000
  Y5 Y 0.49994 0.35796 0.64210 1.00000
  Y6 Y 0.50000 0.64200 0.35793 1.00000
  Y7 Y 0.85795 0.64204 0.64210 1.00000
  Y8 Y 0.14211 0.35783 0.35803 1.00000
  Y9 Y 0.00735 0.00013 0.59424 1.00000
  Y10 Y 0.60184 0.99998 0.40579 1.00000
  Y11 Y 0.39822 0.59421 0.99991 1.00000
  Y12 Y 0.99260 0.40576 0.99998 1.00000
  Rh1 Rh 0.99995 0.29416 0.70595 1.00000
  Rh2 Rh 0.00005 0.70595 0.29395 1.00000
  Rh3 Rh 0.29374 0.70592 0.70588 1.00000
  Rh4 Rh 0.70626 0.29402 0.29418 1.00000
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