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Ca6NdSn2H

Alexandria ALEX

Alex-ID: agm007197902 · Space group: R-3m (#166)

Basic Information

Formula
Ca6NdSn2H
Alex-ID
agm007197902
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
381.15
ų
Cell a
10.0626
Å
Cell b
10.0626
Å
Cell c
10.0626
Å
α angle
40.11
°
β angle
40.11
°
γ angle
40.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6NdSn2H
Ca
6.00 · 60.0%
Nd
1.00 · 10.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5282
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-27.7488
eV
Raw total energy
-27.7488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6522
Total magnetisation
3.2355
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Ca2Sn NdH2 Ca Nd

Computed at

2024-05-29 09:01:20.859036

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: agm007197902).

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 agm007197902
data_agm007197902
_cell_length_a     10.06261
_cell_length_b     10.06261
_cell_length_c     10.06261
_cell_angle_alpha  40.11062
_cell_angle_beta   40.11062
_cell_angle_gamma  40.11062
_cell_volume       381.14675
_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 0.78423 0.76987 0.28476 1.00000
  Ca2 Ca 0.28476 0.78423 0.76987 1.00000
  Ca3 Ca 0.76987 0.28476 0.78423 1.00000
  Ca4 Ca 0.23013 0.71524 0.21577 1.00000
  Ca5 Ca 0.71524 0.21577 0.23013 1.00000
  Ca6 Ca 0.21577 0.23013 0.71524 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.28768 0.28768 0.28768 1.00000
  Sn2 Sn 0.71232 0.71232 0.71232 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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