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DyBeGe2Rh

Alexandria ALEX

Alex-ID: agm005017026 · Space group: I-4m2 (#119)

Basic Information

Formula
DyBeGe2Rh
Alex-ID
agm005017026
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.43
ų
Cell a
3.9494
Å
Cell b
3.9494
Å
Cell c
6.0337
Å
α angle
109.10
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBeGe2Rh
Dy
1.00 · 20.0%
Be
1.00 · 20.0%
Ge
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.6249
eV/atom
Corrected total energy
-28.0404
eV
Raw total energy
-28.0404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1934
eV
DOS at Fermi level
1.7025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Dy5(Ge5Rh2)2 Be5Rh

Computed at

2022-07-03 22:48:23.202502

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: agm005017026).

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 agm005017026
data_agm005017026
_cell_length_a     3.94943
_cell_length_b     3.94943
_cell_length_c     6.03371
_cell_angle_alpha  109.10377
_cell_angle_beta   109.10377
_cell_angle_gamma  90.00000
_cell_volume       83.42609
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61692 0.61692 0.23384 1.00000
  Ge2 Ge 0.38308 0.38308 0.76616 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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