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Cr3MoRu4

Alexandria ALEX

Alex-ID: agm056370902 · Space group: Pmmn (#59)

Basic Information

Formula
Cr3MoRu4
Alex-ID
agm056370902
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
215.21
ų
Cell a
4.2583
Å
Cell b
5.4663
Å
Cell c
9.2455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3MoRu4
Cr
6.00 · 37.5%
Mo
2.00 · 12.5%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
0.0846
eV/atom
Corrected total energy
-152.2558
eV
Raw total energy
-152.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
23.0064
Total magnetisation
3.3003
μB

Additional Information

Prototype ID

AB3C4_355_spg31

Decomposition

MoRu3 Cr Ru

Computed at

2024-10-21 15:18:01.740585

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: agm056370902).

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 agm056370902
data_agm056370902
_cell_length_a     4.25830
_cell_length_b     5.46631
_cell_length_c     9.24548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.20851
_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
  Cr1 Cr 0.00000 0.00000 0.91544 1.00000
  Cr2 Cr 0.50000 0.50000 0.08456 1.00000
  Cr3 Cr 0.50000 0.00000 0.08592 1.00000
  Cr4 Cr 0.50000 0.00000 0.59097 1.00000
  Cr5 Cr 0.00000 0.50000 0.91408 1.00000
  Cr6 Cr 0.00000 0.50000 0.40903 1.00000
  Mo1 Mo 0.00000 0.00000 0.41793 1.00000
  Mo2 Mo 0.50000 0.50000 0.58207 1.00000
  Ru1 Ru 0.00000 0.25134 0.14943 1.00000
  Ru2 Ru 0.50000 0.74801 0.33222 1.00000
  Ru3 Ru 0.50000 0.75134 0.85057 1.00000
  Ru4 Ru 0.00000 0.24801 0.66778 1.00000
  Ru5 Ru 0.50000 0.25199 0.33222 1.00000
  Ru6 Ru 0.00000 0.74866 0.14943 1.00000
  Ru7 Ru 0.00000 0.75199 0.66778 1.00000
  Ru8 Ru 0.50000 0.24866 0.85057 1.00000
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