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Ca2Er2MgMn3O12

Alexandria ALEX

Alex-ID: agm010750079 · Space group: P1 (#1)

Basic Information

Formula
Ca2Er2MgMn3O12
Alex-ID
agm010750079
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.88
ų
Cell a
5.2971
Å
Cell b
5.5095
Å
Cell c
7.5687
Å
α angle
89.85
°
β angle
90.16
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Er2MgMn3O12
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
Mg
1.00 · 5.0%
Mn
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-2.8492
eV/atom
Corrected total energy
-158.7157
eV
Raw total energy
-145.2457
eV

Electronic Structure

Indirect band gap
0.0906
eV
Direct band gap
0.1292
eV
DOS at Fermi level
6.2384
Total magnetisation
8.9436
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3MgMnO6 Mg6MnO8 Ca2Mn3O8 Er2O3

Computed at

2024-04-23 00:00:21.125822

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: agm010750079).

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 agm010750079
data_agm010750079
_cell_length_a     5.29712
_cell_length_b     5.50949
_cell_length_c     7.56866
_cell_angle_alpha  89.85150
_cell_angle_beta   90.15596
_cell_angle_gamma  90.13639
_cell_volume       220.88477
_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 0.49038 0.44831 0.24181 1.00000
  Ca2 Ca 0.98467 0.05747 0.75843 1.00000
  Er1 Er 0.02161 0.93030 0.23535 1.00000
  Er2 Er 0.51584 0.56241 0.76214 1.00000
  Mg1 Mg 0.00213 0.49221 0.99897 1.00000
  Mn1 Mn 0.49938 0.00359 0.50050 1.00000
  Mn2 Mn 0.00061 0.49790 0.49966 1.00000
  Mn3 Mn 0.50061 0.00415 0.00041 1.00000
  O1 O 0.20448 0.18567 0.04844 1.00000
  O2 O 0.28954 0.71819 0.44270 1.00000
  O3 O 0.78497 0.78500 0.55935 1.00000
  O4 O 0.68131 0.29610 0.95048 1.00000
  O5 O 0.78753 0.80416 0.95996 1.00000
  O6 O 0.69364 0.29922 0.55587 1.00000
  O7 O 0.19623 0.19790 0.44280 1.00000
  O8 O 0.30617 0.71743 0.04314 1.00000
  O9 O 0.60865 0.02814 0.25438 1.00000
  O10 O 0.91555 0.53326 0.26141 1.00000
  O11 O 0.40848 0.96446 0.74683 1.00000
  O12 O 0.10823 0.47416 0.73739 1.00000
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