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Ca6Nd8H

Alexandria ALEX

Alex-ID: agm072132191 · Space group: P-1 (#2)

Basic Information

Formula
Ca6Nd8H
Alex-ID
agm072132191
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
525.08
ų
Cell a
6.5340
Å
Cell b
9.9152
Å
Cell c
9.9464
Å
α angle
86.41
°
β angle
102.17
°
γ angle
123.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Nd8H
Ca
6.00 · 40.0%
Nd
8.00 · 53.3%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-53.3888
eV
Raw total energy
-53.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_724_spg2

Decomposition

NdH2 Ca Nd

Computed at

2024-10-06 13:46:49.007882

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: agm072132191).

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 agm072132191
data_agm072132191
_cell_length_a     6.53401
_cell_length_b     9.91517
_cell_length_c     9.94640
_cell_angle_alpha  86.41153
_cell_angle_beta   102.17033
_cell_angle_gamma  123.34612
_cell_volume       525.07707
_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
  Ca1 Ca 0.88813 0.28125 0.46323 1.00000
  Ca2 Ca 0.32232 0.14522 0.61233 1.00000
  Ca3 Ca 0.03171 0.57269 0.17469 1.00000
  Ca4 Ca 0.11187 0.71875 0.53677 1.00000
  Ca5 Ca 0.67768 0.85478 0.38767 1.00000
  Ca6 Ca 0.96829 0.42731 0.82531 1.00000
  Nd1 Nd 0.24469 0.01124 0.23444 1.00000
  Nd2 Nd 0.75531 0.98876 0.76556 1.00000
  Nd3 Nd 0.44725 0.41508 0.31280 1.00000
  Nd4 Nd 0.62254 0.71692 0.03060 1.00000
  Nd5 Nd 0.18561 0.86831 0.89897 1.00000
  Nd6 Nd 0.55275 0.58492 0.68720 1.00000
  Nd7 Nd 0.37746 0.28308 0.96940 1.00000
  Nd8 Nd 0.81439 0.13169 0.10103 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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