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CaNdMgRuO6

Alexandria ALEX

Alex-ID: agm011385754 · Space group: Pc (#7)

Basic Information

Formula
CaNdMgRuO6
Alex-ID
agm011385754
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
242.60
ų
Cell a
5.6724
Å
Cell b
5.4710
Å
Cell c
9.5463
Å
α angle
54.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdMgRuO6
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Mg
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7937
eV/atom
Corrected total energy
-150.6617
eV
Raw total energy
-142.2342
eV

Electronic Structure

Indirect band gap
0.3269
eV
Direct band gap
0.3524
eV
DOS at Fermi level
0.1276
Total magnetisation
6.0085
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

CaNdMgRuO6

Computed at

2024-04-10 04:37:25.001276

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: agm011385754).

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 agm011385754
data_agm011385754
_cell_length_a     5.67242
_cell_length_b     5.47097
_cell_length_c     9.54629
_cell_angle_alpha  54.97487
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.60449
_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
  Ca1 Ca 0.30622 0.73637 0.75074 1.00000
  Ca2 Ca 0.69378 0.73637 0.25074 1.00000
  Nd1 Nd 0.19132 0.26563 0.24862 1.00000
  Nd2 Nd 0.80868 0.26563 0.74862 1.00000
  Mg1 Mg 0.74550 0.50051 0.00030 1.00000
  Mg2 Mg 0.25450 0.50051 0.50030 1.00000
  Ru1 Ru 0.74710 0.00077 0.49949 1.00000
  Ru2 Ru 0.25290 0.00077 0.99949 1.00000
  O1 O 0.45912 0.24316 0.44937 1.00000
  O2 O 0.54088 0.24316 0.94937 1.00000
  O3 O 0.03708 0.75447 0.55085 1.00000
  O4 O 0.96292 0.75447 0.05085 1.00000
  O5 O 0.55363 0.66032 0.54737 1.00000
  O6 O 0.44637 0.66032 0.04737 1.00000
  O7 O 0.94710 0.33818 0.45296 1.00000
  O8 O 0.05290 0.33818 0.95296 1.00000
  O9 O 0.71951 0.84978 0.74397 1.00000
  O10 O 0.28049 0.84978 0.24397 1.00000
  O11 O 0.77787 0.15080 0.25633 1.00000
  O12 O 0.22213 0.15080 0.75633 1.00000
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