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Ca2DyErMn4O12

Alexandria ALEX

Alex-ID: agm011259652 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ca2DyErMn4O12
Alex-ID
agm011259652
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
224.07
ų
Cell a
7.5523
Å
Cell b
5.3388
Å
Cell c
5.5572
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyErMn4O12
Ca
2.00 · 10.0%
Dy
1.00 · 5.0%
Er
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-2.7872
eV/atom
Corrected total energy
-165.0918
eV
Raw total energy
-149.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
2.6997
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Ca6MnO8 ErMnO3 DyMnO3 Ca2Mn3O8

Computed at

2024-04-07 20:39:48

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: agm011259652).

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 agm011259652
data_agm011259652
_cell_length_a     7.55229
_cell_length_b     5.33884
_cell_length_c     5.55716
_cell_angle_alpha  89.95539
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.06743
_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 0.00000 0.98844 0.94652 1.00000
  Ca2 Ca 0.50000 0.48857 0.55418 1.00000
  Dy1 Dy 0.00000 0.51775 0.43468 1.00000
  Er1 Er 0.50000 0.01874 0.06684 1.00000
  Mn1 Mn 0.25044 0.00047 0.50434 1.00000
  Mn2 Mn 0.74925 0.50097 0.99594 1.00000
  Mn3 Mn 0.74956 0.00047 0.50434 1.00000
  Mn4 Mn 0.25075 0.50097 0.99594 1.00000
  O1 O 0.00000 0.10304 0.52750 1.00000
  O2 O 0.00000 0.41341 0.03197 1.00000
  O3 O 0.50000 0.91287 0.46443 1.00000
  O4 O 0.50000 0.60807 0.97280 1.00000
  O5 O 0.30240 0.19478 0.80474 1.00000
  O6 O 0.70140 0.29130 0.28945 1.00000
  O7 O 0.79727 0.79190 0.20951 1.00000
  O8 O 0.20003 0.69514 0.69656 1.00000
  O9 O 0.20273 0.79190 0.20951 1.00000
  O10 O 0.79997 0.69514 0.69656 1.00000
  O11 O 0.69760 0.19478 0.80474 1.00000
  O12 O 0.29860 0.29130 0.28945 1.00000
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