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CaNd2(SmZr)2

Alexandria ALEX

Alex-ID: agm011624344 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaNd2(SmZr)2
Alex-ID
agm011624344
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.54
ų
Cell a
8.7327
Å
Cell b
8.7327
Å
Cell c
8.7080
Å
α angle
60.20
°
β angle
60.20
°
γ angle
22.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2(SmZr)2
Ca
1.00 · 14.3%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Zr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
0.1990
eV/atom
Corrected total energy
-36.6970
eV
Raw total energy
-36.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
9.5296
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Nd3Sm5 Ca Nd Zr

Computed at

2024-05-28 13:13:59.608922

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: agm011624344).

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 agm011624344
data_agm011624344
_cell_length_a     8.73272
_cell_length_b     8.73272
_cell_length_c     8.70796
_cell_angle_alpha  60.19786
_cell_angle_beta   60.19786
_cell_angle_gamma  22.11111
_cell_volume       215.53905
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.93308 0.93308 0.43281 1.00000
  Nd2 Nd 0.06692 0.06692 0.56719 1.00000
  Sm1 Sm 0.28280 0.28280 0.28023 1.00000
  Sm2 Sm 0.71720 0.71720 0.71977 1.00000
  Zr1 Zr 0.33979 0.33979 0.85778 1.00000
  Zr2 Zr 0.66021 0.66021 0.14222 1.00000
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