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CeAs2H2Pt7

Alexandria ALEX

Alex-ID: agm006554134 · Space group: P-1 (#2)

Basic Information

Formula
CeAs2H2Pt7
Alex-ID
agm006554134
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.04
ų
Cell a
3.8497
Å
Cell b
4.5452
Å
Cell c
11.0449
Å
α angle
84.66
°
β angle
77.99
°
γ angle
86.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAs2H2Pt7
Ce
1.00 · 8.3%
As
2.00 · 16.7%
H
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.3214
eV/atom
Corrected total energy
-68.1850
eV
Raw total energy
-68.1850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.6258
Total magnetisation
0.3080
μB

Additional Information

Prototype ID

AB2C2D7_162_spg12

Decomposition

CePt5 As2Pt Pt H3Pt

Computed at

2024-02-26 11:39:20

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: agm006554134).

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 agm006554134
data_agm006554134
_cell_length_a     3.84971
_cell_length_b     4.54520
_cell_length_c     11.04494
_cell_angle_alpha  84.66153
_cell_angle_beta   77.98512
_cell_angle_gamma  86.50248
_cell_volume       188.03528
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  As1 As 0.32287 0.21213 0.60853 1.00000
  As2 As 0.67713 0.78787 0.39147 1.00000
  H1 H 0.47747 0.73054 0.14587 1.00000
  H2 H 0.52253 0.26946 0.85413 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.10888 0.73877 0.55866 1.00000
  Pt3 Pt 0.89112 0.26123 0.44134 1.00000
  Pt4 Pt 0.13644 0.48548 0.80317 1.00000
  Pt5 Pt 0.62891 0.93347 0.78243 1.00000
  Pt6 Pt 0.37109 0.06653 0.21757 1.00000
  Pt7 Pt 0.86356 0.51452 0.19683 1.00000
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