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CeMg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007474241 · Space group: C2/c (#15)

Basic Information

Formula
CeMg(H3Pt)2
Alex-ID
agm007474241
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.07
ų
Cell a
7.4759
Å
Cell b
7.4759
Å
Cell c
4.6620
Å
α angle
90.25
°
β angle
90.25
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg(H3Pt)2
Ce
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.4475
eV/atom
Corrected total energy
-87.2365
eV
Raw total energy
-87.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
16.0165
Total magnetisation
2.2494
μB

Additional Information

Prototype ID

ABC2D6_1205_spg15

Decomposition

CeH5Pt MgH6Pt MgPt

Computed at

2024-03-15 22:41:37.859261

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: agm007474241).

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 agm007474241
data_agm007474241
_cell_length_a     7.47589
_cell_length_b     7.47589
_cell_length_c     4.66200
_cell_angle_alpha  90.25386
_cell_angle_beta   90.25386
_cell_angle_gamma  119.80805
_cell_volume       226.07315
_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 0.31912 0.68088 0.25000 1.00000
  Ce2 Ce 0.68088 0.31912 0.75000 1.00000
  Mg1 Mg 0.92288 0.07712 0.25000 1.00000
  Mg2 Mg 0.07712 0.92288 0.75000 1.00000
  H1 H 0.34257 0.97991 0.55282 1.00000
  H2 H 0.02009 0.65743 0.94718 1.00000
  H3 H 0.65743 0.02009 0.44718 1.00000
  H4 H 0.97991 0.34257 0.05282 1.00000
  H5 H 0.21537 0.28467 0.47047 1.00000
  H6 H 0.71533 0.78463 0.02953 1.00000
  H7 H 0.78463 0.71533 0.52953 1.00000
  H8 H 0.28467 0.21537 0.97047 1.00000
  H9 H 0.55868 0.23774 0.24533 1.00000
  H10 H 0.76226 0.44132 0.25467 1.00000
  H11 H 0.44132 0.76226 0.75467 1.00000
  H12 H 0.23774 0.55868 0.74533 1.00000
  Pt1 Pt 0.08378 0.30438 0.75525 1.00000
  Pt2 Pt 0.69562 0.91622 0.74475 1.00000
  Pt3 Pt 0.91622 0.69562 0.24475 1.00000
  Pt4 Pt 0.30438 0.08378 0.25525 1.00000
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