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Ca2NdSm2

Alexandria ALEX

Alex-ID: agm003397010 · Space group: P4/mbm (#127)

Basic Information

Formula
Ca2NdSm2
Alex-ID
agm003397010
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
366.63
ų
Cell a
9.5477
Å
Cell b
9.5477
Å
Cell c
4.0219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NdSm2
Ca
4.00 · 40.0%
Nd
2.00 · 20.0%
Sm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
0.2081
eV/atom
Corrected total energy
-34.3664
eV
Raw total energy
-34.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.6051
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Nd3Sm5 NdSm5 Ca

Computed at

2022-02-09 20:18:59.204536

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: agm003397010).

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 agm003397010
data_agm003397010
_cell_length_a     9.54773
_cell_length_b     9.54773
_cell_length_c     4.02186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.62923
_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 0.32754 0.82754 0.50000 1.00000
  Ca2 Ca 0.82754 0.67246 0.50000 1.00000
  Ca3 Ca 0.67246 0.17246 0.50000 1.00000
  Ca4 Ca 0.17246 0.32754 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.12627 0.62627 0.00000 1.00000
  Sm2 Sm 0.62627 0.87373 0.00000 1.00000
  Sm3 Sm 0.87373 0.37373 0.00000 1.00000
  Sm4 Sm 0.37373 0.12627 0.00000 1.00000
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