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Ca8MnPt4

Alexandria ALEX

Alex-ID: agm097490280 · Space group: Pm (#6)

Basic Information

Formula
Ca8MnPt4
Alex-ID
agm097490280
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
355.80
ų
Cell a
4.5221
Å
Cell b
9.2304
Å
Cell c
10.0921
Å
α angle
122.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8MnPt4
Ca
8.00 · 61.5%
Mn
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.5245
eV/atom
Corrected total energy
-56.3572
eV
Raw total energy
-56.3572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.2325
Total magnetisation
4.2109
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ca3Pt2 Ca7Pt3 Mn

Computed at

2025-06-02 13:55:41

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: agm097490280).

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 agm097490280
data_agm097490280
_cell_length_a     4.52212
_cell_length_b     9.23044
_cell_length_c     10.09209
_cell_angle_alpha  122.36879
_cell_angle_beta   90.00309
_cell_angle_gamma  89.99718
_cell_volume       355.80106
_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 0.69243 0.80201 0.23604 1.00000
  Ca2 Ca 0.69240 0.35175 0.11861 1.00000
  Ca3 Ca 0.69238 0.23569 0.57157 1.00000
  Ca4 Ca 0.69232 0.89032 0.69011 1.00000
  Ca5 Ca 0.19230 0.18955 0.29979 1.00000
  Ca6 Ca 0.19236 0.63146 0.40837 1.00000
  Ca7 Ca 0.19227 0.64491 0.82087 1.00000
  Ca8 Ca 0.19238 0.23050 0.82261 1.00000
  Mn1 Mn 0.69193 0.96193 0.02724 1.00000
  Pt1 Pt 0.19208 0.01850 0.94908 1.00000
  Pt2 Pt 0.19243 0.56082 0.09162 1.00000
  Pt3 Pt 0.69231 0.48396 0.47833 1.00000
  Pt4 Pt 0.19240 0.99859 0.48577 1.00000
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