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Ca(NdSm)4

Alexandria ALEX

Alex-ID: agm006046830 · Space group: P-1 (#2)

Basic Information

Formula
Ca(NdSm)4
Alex-ID
agm006046830
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
631.48
ų
Cell a
11.0280
Å
Cell b
9.7262
Å
Cell c
11.0349
Å
α angle
104.68
°
β angle
86.72
°
γ angle
145.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(NdSm)4
Ca
2.00 · 11.1%
Nd
8.00 · 44.4%
Sm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-79.2239
eV
Raw total energy
-79.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
27.9022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_320_spg2

Decomposition

Nd3Sm5 Ca Nd

Computed at

2023-08-10 23:45:53.384844

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: agm006046830).

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 agm006046830
data_agm006046830
_cell_length_a     11.02805
_cell_length_b     9.72622
_cell_length_c     11.03494
_cell_angle_alpha  104.68119
_cell_angle_beta   86.72413
_cell_angle_gamma  145.03610
_cell_volume       631.47900
_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 0.44620 0.36184 0.69423 1.00000
  Ca2 Ca 0.55380 0.63816 0.30577 1.00000
  Nd1 Nd 0.22030 0.79917 0.46856 1.00000
  Nd2 Nd 0.33174 0.07997 0.08047 1.00000
  Nd3 Nd 0.89317 0.98315 0.64137 1.00000
  Nd4 Nd 0.99719 0.24994 0.24825 1.00000
  Nd5 Nd 0.00281 0.75006 0.75175 1.00000
  Nd6 Nd 0.10683 0.01685 0.35863 1.00000
  Nd7 Nd 0.66826 0.92003 0.91953 1.00000
  Nd8 Nd 0.77970 0.20083 0.53144 1.00000
  Sm1 Sm 0.11024 0.52651 0.86205 1.00000
  Sm2 Sm 0.44200 0.86481 0.19203 1.00000
  Sm3 Sm 0.32694 0.58439 0.58612 1.00000
  Sm4 Sm 0.21355 0.29914 0.97147 1.00000
  Sm5 Sm 0.67306 0.41561 0.41388 1.00000
  Sm6 Sm 0.78645 0.70086 0.02853 1.00000
  Sm7 Sm 0.88976 0.47349 0.13795 1.00000
  Sm8 Sm 0.55800 0.13519 0.80797 1.00000
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