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YNpAs2Rh5

Alexandria ALEX

Alex-ID: agm005148568 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YNpAs2Rh5
Alex-ID
agm005148568
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.29
ų
Cell a
3.9648
Å
Cell b
3.9648
Å
Cell c
11.4687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNpAs2Rh5
Y
1.00 · 11.1%
Np
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3911
eV/atom
Formation energy
-0.3333
eV/atom
Corrected total energy
-68.4600
eV
Raw total energy
-68.4600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8814
Total magnetisation
1.9385
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

Y7As12Rh17 Y3Np5(As3Rh4)4 Y4As6Rh7 NpRh3

Computed at

2023-01-21 03:12:47.076747

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: agm005148568).

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 agm005148568
data_agm005148568
_cell_length_a     3.96483
_cell_length_b     3.96483
_cell_length_c     11.46870
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.28627
_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 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.70732 1.00000
  As2 As 0.00000 0.00000 0.29268 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.84081 1.00000
  Rh3 Rh 0.50000 0.00000 0.15919 1.00000
  Rh4 Rh 0.00000 0.50000 0.15919 1.00000
  Rh5 Rh 0.50000 0.00000 0.84081 1.00000
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