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Mg2CrH8Pt

Alexandria ALEX

Alex-ID: agm007261573 · Space group: P1 (#1)

Basic Information

Formula
Mg2CrH8Pt
Alex-ID
agm007261573
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.61
ų
Cell a
4.9877
Å
Cell b
5.0904
Å
Cell c
5.1699
Å
α angle
115.16
°
β angle
82.27
°
γ angle
91.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CrH8Pt
Mg
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-46.8075
eV
Raw total energy
-46.8075
eV

Electronic Structure

Indirect band gap
0.4685
eV
Direct band gap
0.6459
eV
DOS at Fermi level
-0.0382
Total magnetisation
4.0004
μB

Additional Information

Prototype ID

ABC2D8_374_spg119

Decomposition

Mg2CrH8 CrH MgH6Pt MgPt

Computed at

2024-02-09 01:53:03

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: agm007261573).

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 agm007261573
data_agm007261573
_cell_length_a     4.98769
_cell_length_b     5.09040
_cell_length_c     5.16989
_cell_angle_alpha  115.16034
_cell_angle_beta   82.26976
_cell_angle_gamma  91.02686
_cell_volume       117.61387
_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
  Mg1 Mg 0.42029 0.59435 0.80964 1.00000
  Mg2 Mg 0.91597 0.61057 0.30396 1.00000
  Cr1 Cr 0.42243 0.23625 0.21673 1.00000
  H1 H 0.76224 0.19873 0.96568 1.00000
  H2 H 0.66783 0.89557 0.19506 1.00000
  H3 H 0.95606 0.51862 0.78800 1.00000
  H4 H 0.17488 0.95929 0.13415 1.00000
  H5 H 0.09107 0.89900 0.64188 1.00000
  H6 H 0.26546 0.44160 0.08227 1.00000
  H7 H 0.39253 0.20307 0.53593 1.00000
  H8 H 0.53520 0.57148 0.41093 1.00000
  Pt1 Pt 0.89602 0.87148 0.91577 1.00000
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