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Ca2NpPt3

Alexandria ALEX

Alex-ID: agm033108112 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2NpPt3
Alex-ID
agm033108112
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.16
ų
Cell a
7.9799
Å
Cell b
7.9799
Å
Cell c
3.4327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NpPt3
Ca
2.00 · 33.3%
Np
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.7266
eV/atom
Corrected total energy
-39.5684
eV
Raw total energy
-39.5684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.9139
Total magnetisation
3.8844
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ca2Pt3 Ca3Pt2 NpPt

Computed at

2025-04-13 15:14:39

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: agm033108112).

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 agm033108112
data_agm033108112
_cell_length_a     7.97989
_cell_length_b     7.97989
_cell_length_c     3.43271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.78037
_cell_volume       129.16087
_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 0.67161 0.32839 0.50000 1.00000
  Ca2 Ca 0.32839 0.67161 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.15263 0.84737 0.00000 1.00000
  Pt3 Pt 0.84737 0.15263 0.00000 1.00000
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