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NdCr2AsH6

Alexandria ALEX

Alex-ID: agm008014445 · Space group: C2/c (#15)

Basic Information

Formula
NdCr2AsH6
Alex-ID
agm008014445
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.20
ų
Cell a
7.0183
Å
Cell b
7.0183
Å
Cell c
4.2978
Å
α angle
85.28
°
β angle
85.28
°
γ angle
116.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr2AsH6
Nd
2.00 · 10.0%
Cr
4.00 · 20.0%
As
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.2521
eV/atom
Corrected total energy
-101.2569
eV
Raw total energy
-101.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.3073
Total magnetisation
3.1113
μB

Additional Information

Prototype ID

ABC2D6_1200_spg63

Decomposition

Nd2AsH3 CrH NdAs AsH9

Computed at

2024-07-09 19:20:34.247419

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: agm008014445).

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 agm008014445
data_agm008014445
_cell_length_a     7.01830
_cell_length_b     7.01830
_cell_length_c     4.29780
_cell_angle_alpha  85.27955
_cell_angle_beta   85.27955
_cell_angle_gamma  116.45340
_cell_volume       187.20060
_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
  Nd1 Nd 0.17431 0.82569 0.25000 1.00000
  Nd2 Nd 0.82569 0.17431 0.75000 1.00000
  Cr1 Cr 0.74489 0.62962 0.78019 1.00000
  Cr2 Cr 0.37038 0.25511 0.71981 1.00000
  Cr3 Cr 0.25511 0.37038 0.21981 1.00000
  Cr4 Cr 0.62962 0.74489 0.28019 1.00000
  As1 As 0.62395 0.37605 0.25000 1.00000
  As2 As 0.37605 0.62395 0.75000 1.00000
  H1 H 0.72830 0.00374 0.29894 1.00000
  H2 H 0.99626 0.27170 0.20106 1.00000
  H3 H 0.27170 0.99626 0.70106 1.00000
  H4 H 0.00374 0.72830 0.79894 1.00000
  H5 H 0.85239 0.83373 0.47413 1.00000
  H6 H 0.16627 0.14761 0.02587 1.00000
  H7 H 0.14761 0.16627 0.52587 1.00000
  H8 H 0.83373 0.85239 0.97413 1.00000
  H9 H 0.51532 0.87572 0.09306 1.00000
  H10 H 0.12428 0.48468 0.40694 1.00000
  H11 H 0.48468 0.12428 0.90694 1.00000
  H12 H 0.87572 0.51532 0.59306 1.00000
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