Navigation

HEAS Data Platform · Materials Science Database

Y3B7Rh

Alexandria ALEX

Alex-ID: agm005992961 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y3B7Rh
Alex-ID
agm005992961
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.53
ų
Cell a
3.5019
Å
Cell b
8.0870
Å
Cell c
9.3870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3B7Rh
Y
6.00 · 27.3%
B
14.00 · 63.6%
Rh
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.5946
eV/atom
Corrected total energy
-160.0461
eV
Raw total energy
-160.0461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

YB2 YB4 YRh

Computed at

2023-08-11 13:53:49.894598

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: agm005992961).

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 agm005992961
data_agm005992961
_cell_length_a     3.50190
_cell_length_b     8.08697
_cell_length_c     9.38703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.50443
_cell_volume       259.53236
_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 0.10645 0.21290 0.43960 1.00000
  Y2 Y 0.89355 0.78710 0.56040 1.00000
  Y3 Y 0.24598 0.49196 0.75000 1.00000
  Y4 Y 0.75402 0.50804 0.25000 1.00000
  Y5 Y 0.10645 0.21290 0.06040 1.00000
  Y6 Y 0.89355 0.78710 0.93960 1.00000
  B1 B 0.45729 0.91458 0.75000 1.00000
  B2 B 0.54271 0.08542 0.25000 1.00000
  B3 B 0.47946 0.95892 0.40419 1.00000
  B4 B 0.52054 0.04108 0.59581 1.00000
  B5 B 0.52054 0.04108 0.90419 1.00000
  B6 B 0.47946 0.95892 0.09581 1.00000
  B7 B 0.36759 0.73519 0.34864 1.00000
  B8 B 0.63241 0.26481 0.65136 1.00000
  B9 B 0.27293 0.54587 0.46656 1.00000
  B10 B 0.72707 0.45413 0.53344 1.00000
  B11 B 0.72707 0.45413 0.96656 1.00000
  B12 B 0.27293 0.54587 0.03344 1.00000
  B13 B 0.36759 0.73519 0.15136 1.00000
  B14 B 0.63241 0.26481 0.84864 1.00000
  Rh1 Rh 0.94639 0.89278 0.25000 1.00000
  Rh2 Rh 0.05361 0.10722 0.75000 1.00000
Get direct link