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NaAc8Pt5

Alexandria ALEX

Alex-ID: agm006114741 · Space group: C2/m (#12)

Basic Information

Formula
NaAc8Pt5
Alex-ID
agm006114741
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.55
ų
Cell a
4.4770
Å
Cell b
10.8508
Å
Cell c
11.6637
Å
α angle
103.31
°
β angle
101.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc8Pt5
Na
1.00 · 7.1%
Ac
8.00 · 57.1%
Pt
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.8375
eV/atom
Corrected total energy
-76.3519
eV
Raw total energy
-76.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0862
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Ac7Pt3 Ac3Pt2 Na

Computed at

2023-08-11 05:25:50.215597

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: agm006114741).

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 agm006114741
data_agm006114741
_cell_length_a     4.47700
_cell_length_b     10.85075
_cell_length_c     11.66371
_cell_angle_alpha  103.31273
_cell_angle_beta   101.06485
_cell_angle_gamma  90.00000
_cell_volume       540.55414
_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
  Na1 Na 0.49977 0.49997 0.99955 1.00000
  Ac1 Ac 0.23701 0.15774 0.47401 1.00000
  Ac2 Ac 0.76305 0.84224 0.52610 1.00000
  Ac3 Ac 0.17423 0.49119 0.34846 1.00000
  Ac4 Ac 0.82582 0.50877 0.65163 1.00000
  Ac5 Ac 0.09208 0.83806 0.18417 1.00000
  Ac6 Ac 0.90793 0.16201 0.81586 1.00000
  Ac7 Ac 0.42612 0.84781 0.85224 1.00000
  Ac8 Ac 0.57390 0.15223 0.14780 1.00000
  Pt1 Pt 0.29707 0.66977 0.59414 1.00000
  Pt2 Pt 0.70297 0.33017 0.40594 1.00000
  Pt3 Pt 0.33654 0.01248 0.67308 1.00000
  Pt4 Pt 0.66349 0.98753 0.32699 1.00000
  Pt5 Pt 0.00001 0.00005 0.00002 1.00000
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