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Ca2Tb2Mn3FeO12

Alexandria ALEX

Alex-ID: agm010795239 · Space group: P1 (#1)

Basic Information

Formula
Ca2Tb2Mn3FeO12
Alex-ID
agm010795239
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.71
ų
Cell a
5.3637
Å
Cell b
5.5559
Å
Cell c
7.5407
Å
α angle
90.01
°
β angle
90.04
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb2Mn3FeO12
Ca
2.00 · 10.0%
Tb
2.00 · 10.0%
Mn
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-2.7170
eV/atom
Corrected total energy
-163.0792
eV
Raw total energy
-146.8761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
2.2858
Total magnetisation
12.9968
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2Mn3O8 Ca6MnO8 TbMnO3 Ca(FeO2)2 Tb2O3

Computed at

2024-07-22 17:19:55.134606

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: agm010795239).

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 agm010795239
data_agm010795239
_cell_length_a     5.36370
_cell_length_b     5.55589
_cell_length_c     7.54070
_cell_angle_alpha  90.01044
_cell_angle_beta   90.04251
_cell_angle_gamma  89.93495
_cell_volume       224.71365
_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 0.48970 0.44827 0.24703 1.00000
  Ca2 Ca 0.98787 0.05417 0.75282 1.00000
  Tb1 Tb 0.01663 0.93560 0.24644 1.00000
  Tb2 Tb 0.51673 0.56188 0.75323 1.00000
  Mn1 Mn 0.50055 0.00390 0.49998 1.00000
  Mn2 Mn 0.00146 0.49579 0.50012 1.00000
  Mn3 Mn 0.49968 0.00421 0.99991 1.00000
  Fe1 Fe 0.00148 0.49474 0.00006 1.00000
  O1 O 0.20216 0.19176 0.04820 1.00000
  O2 O 0.29291 0.71110 0.45245 1.00000
  O3 O 0.79079 0.79004 0.54812 1.00000
  O4 O 0.68752 0.29474 0.95224 1.00000
  O5 O 0.78704 0.79848 0.95500 1.00000
  O6 O 0.69765 0.29939 0.54956 1.00000
  O7 O 0.19893 0.19852 0.44990 1.00000
  O8 O 0.30069 0.71730 0.04508 1.00000
  O9 O 0.60050 0.02792 0.25111 1.00000
  O10 O 0.91579 0.53086 0.25298 1.00000
  O11 O 0.41162 0.96817 0.74887 1.00000
  O12 O 0.10032 0.47317 0.74690 1.00000
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