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NdCr2AgH8

Alexandria ALEX

Alex-ID: agm007163359 · Space group: R-3 (#148)

Basic Information

Formula
NdCr2AgH8
Alex-ID
agm007163359
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
110.31
ų
Cell a
6.1567
Å
Cell b
6.1567
Å
Cell c
6.1567
Å
α angle
46.04
°
β angle
46.04
°
γ angle
46.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr2AgH8
Nd
1.00 · 8.3%
Cr
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-54.3320
eV
Raw total energy
-54.3320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1174
Total magnetisation
4.4451
μB

Additional Information

Prototype ID

ABC2D8_1186_spg1

Decomposition

CrH NdH3 H2 Ag

Computed at

2024-01-28 12:08:06.274324

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: agm007163359).

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 agm007163359
data_agm007163359
_cell_length_a     6.15670
_cell_length_b     6.15670
_cell_length_c     6.15670
_cell_angle_alpha  46.04121
_cell_angle_beta   46.04121
_cell_angle_gamma  46.04121
_cell_volume       110.30815
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.69325 0.69325 0.69325 1.00000
  Cr2 Cr 0.30675 0.30675 0.30675 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80023 0.80023 0.80023 1.00000
  H2 H 0.41573 0.10508 0.62702 1.00000
  H3 H 0.19977 0.19977 0.19977 1.00000
  H4 H 0.10508 0.62702 0.41573 1.00000
  H5 H 0.89492 0.37298 0.58427 1.00000
  H6 H 0.62702 0.41573 0.10508 1.00000
  H7 H 0.37298 0.58427 0.89492 1.00000
  H8 H 0.58427 0.89492 0.37298 1.00000
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