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Ce2AsHPt6

Alexandria ALEX

Alex-ID: agm007287705 · Space group: Cm (#8)

Basic Information

Formula
Ce2AsHPt6
Alex-ID
agm007287705
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.19
ų
Cell a
5.7500
Å
Cell b
5.7500
Å
Cell c
6.9542
Å
α angle
65.31
°
β angle
65.31
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AsHPt6
Ce
2.00 · 20.0%
As
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.7494
eV/atom
Corrected total energy
-63.7791
eV
Raw total energy
-63.7791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.5702
Total magnetisation
1.0934
μB

Additional Information

Prototype ID

ABC2D6_39_spg8

Decomposition

CeAsHPt Ce(HPt)3 CePt3 As2Pt

Computed at

2024-03-16 07:29:21.681683

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: agm007287705).

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 agm007287705
data_agm007287705
_cell_length_a     5.74996
_cell_length_b     5.74996
_cell_length_c     6.95417
_cell_angle_alpha  65.30725
_cell_angle_beta   65.30725
_cell_angle_gamma  59.84530
_cell_volume       174.18642
_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 0.60206 0.60206 0.72214 1.00000
  Ce2 Ce 0.14540 0.14540 0.07279 1.00000
  As1 As 0.86295 0.86295 0.92063 1.00000
  H1 H 0.37732 0.37732 0.09301 1.00000
  Pt1 Pt 0.63271 0.14220 0.61165 1.00000
  Pt2 Pt 0.60475 0.08808 0.24298 1.00000
  Pt3 Pt 0.59415 0.59415 0.23821 1.00000
  Pt4 Pt 0.13978 0.13978 0.61821 1.00000
  Pt5 Pt 0.14220 0.63271 0.61165 1.00000
  Pt6 Pt 0.08808 0.60475 0.24298 1.00000
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