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Ca(Pm2Pt)2

Alexandria ALEX

Alex-ID: agm003458024 · Space group: Cc (#9)

Basic Information

Formula
Ca(Pm2Pt)2
Alex-ID
agm003458024
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
450.41
ų
Cell a
7.4988
Å
Cell b
7.4984
Å
Cell c
9.9062
Å
α angle
120.26
°
β angle
110.27
°
γ angle
82.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pm2Pt)2
Ca
2.00 · 14.3%
Pm
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-0.5126
eV/atom
Corrected total energy
-73.5378
eV
Raw total energy
-73.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
12.5341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1077_spg9

Decomposition

Ca5Pt2 Pm7Pt3 Ca

Computed at

2022-02-16 06:09:02.948048

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: agm003458024).

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 agm003458024
data_agm003458024
_cell_length_a     7.49876
_cell_length_b     7.49843
_cell_length_c     9.90625
_cell_angle_alpha  120.26194
_cell_angle_beta   110.26845
_cell_angle_gamma  82.93550
_cell_volume       450.40646
_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 0.12340 0.58318 0.49057 1.00000
  Ca2 Ca 0.15739 0.11787 0.98990 1.00000
  Pm1 Pm 0.86491 0.09267 0.21668 1.00000
  Pm2 Pm 0.33275 0.65216 0.22888 1.00000
  Pm3 Pm 0.82604 0.64708 0.72876 1.00000
  Pm4 Pm 0.84732 0.01957 0.58112 1.00000
  Pm5 Pm 0.47409 0.24787 0.38520 1.00000
  Pm6 Pm 0.36898 0.10394 0.71318 1.00000
  Pm7 Pm 0.38748 0.66377 0.88706 1.00000
  Pm8 Pm 0.81038 0.47970 0.07941 1.00000
  Pt1 Pt 0.62297 0.35862 0.72965 1.00000
  Pt2 Pt 0.62390 0.85484 0.23047 1.00000
  Pt3 Pt 0.71097 0.51864 0.36946 1.00000
  Pt4 Pt 0.09942 0.41008 0.86966 1.00000
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