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Ca2SnHPt

Alexandria ALEX

Alex-ID: agm007181766 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca2SnHPt
Alex-ID
agm007181766
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.16
ų
Cell a
4.0347
Å
Cell b
6.5999
Å
Cell c
9.0259
Å
α angle
70.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SnHPt
Ca
4.00 · 40.0%
Sn
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.7427
eV/atom
Corrected total energy
-42.0962
eV
Raw total energy
-42.0962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
1.6507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

CaSnPt Ca2SnPt2 CaH2 Ca3SnH2

Computed at

2024-03-06 01:19:30.723651

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: agm007181766).

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 agm007181766
data_agm007181766
_cell_length_a     4.03472
_cell_length_b     6.59992
_cell_length_c     9.02586
_cell_angle_alpha  70.21608
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.16164
_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 0.25000 0.26648 0.89613 1.00000
  Ca2 Ca 0.25000 0.25318 0.46656 1.00000
  Ca3 Ca 0.75000 0.73352 0.10387 1.00000
  Ca4 Ca 0.75000 0.74682 0.53344 1.00000
  Sn1 Sn 0.75000 0.20650 0.19329 1.00000
  Sn2 Sn 0.25000 0.79350 0.80671 1.00000
  H1 H 0.75000 0.36413 0.63849 1.00000
  H2 H 0.25000 0.63587 0.36151 1.00000
  Pt1 Pt 0.75000 0.09280 0.72138 1.00000
  Pt2 Pt 0.25000 0.90720 0.27862 1.00000
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