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Ca2Nd2Pt3

Alexandria ALEX

Alex-ID: agm003304583 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Nd2Pt3
Alex-ID
agm003304583
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.28
ų
Cell a
4.4326
Å
Cell b
7.8144
Å
Cell c
5.8950
Å
α angle
98.85
°
β angle
90.00
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2Pt3
Ca
2.00 · 28.6%
Nd
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.8943
eV/atom
Corrected total energy
-38.0728
eV
Raw total energy
-38.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
2.6577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_201_spg12

Decomposition

Ca7Pt3 Ca3Pt2 NdPt

Computed at

2022-01-23 05:17:59.569277

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: agm003304583).

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 agm003304583
data_agm003304583
_cell_length_a     4.43261
_cell_length_b     7.81445
_cell_length_c     5.89502
_cell_angle_alpha  98.84874
_cell_angle_beta   90.00136
_cell_angle_gamma  106.47431
_cell_volume       193.27551
_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 0.59028 0.18052 0.80736 1.00000
  Ca2 Ca 0.40972 0.81948 0.19264 1.00000
  Nd1 Nd 0.83407 0.66890 0.67998 1.00000
  Nd2 Nd 0.16593 0.33110 0.32002 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.76940 0.53840 0.17054 1.00000
  Pt3 Pt 0.23060 0.46160 0.82946 1.00000
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