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CaSm4Ti2Mn2O12

Alexandria ALEX

Alex-ID: agm005255603 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaSm4Ti2Mn2O12
Alex-ID
agm005255603
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.35
ų
Cell a
5.9346
Å
Cell b
6.2613
Å
Cell c
7.6073
Å
α angle
89.88
°
β angle
92.98
°
γ angle
98.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm4Ti2Mn2O12
Ca
1.00 · 4.8%
Sm
4.00 · 19.0%
Ti
2.00 · 9.5%
Mn
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
-3.1462
eV/atom
Corrected total energy
-180.5941
eV
Raw total energy
-168.8049
eV

Electronic Structure

Indirect band gap
0.1213
eV
Direct band gap
0.1828
eV
DOS at Fermi level
3.0901
Total magnetisation
9.9860
μB

Additional Information

Prototype ID

AB2C2D4E12_53_spg1

Decomposition

Sm2TiO5 CaO Mn MnO

Computed at

2023-05-08 18:06:57.145140

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: agm005255603).

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 agm005255603
data_agm005255603
_cell_length_a     5.93459
_cell_length_b     6.26126
_cell_length_c     7.60727
_cell_angle_alpha  89.87819
_cell_angle_beta   92.98210
_cell_angle_gamma  98.26206
_cell_volume       279.35439
_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 0.39237 0.70399 0.84821 1.00000
  Sm1 Sm 0.97661 0.07490 0.24900 1.00000
  Sm2 Sm 0.56615 0.56302 0.26007 1.00000
  Sm3 Sm 0.96401 0.92230 0.74836 1.00000
  Sm4 Sm 0.65310 0.36216 0.69896 1.00000
  Ti1 Ti 0.46130 0.97645 0.48501 1.00000
  Ti2 Ti 0.99317 0.50332 0.01399 1.00000
  Mn1 Mn 0.12891 0.51071 0.48493 1.00000
  Mn2 Mn 0.44940 0.10695 0.03390 1.00000
  O1 O 0.90399 0.43782 0.26847 1.00000
  O2 O 0.59070 0.93438 0.24591 1.00000
  O3 O 0.03860 0.55375 0.73820 1.00000
  O4 O 0.38458 0.04813 0.75028 1.00000
  O5 O 0.80462 0.13102 0.54041 1.00000
  O6 O 0.71926 0.62952 0.96290 1.00000
  O7 O 0.14389 0.85092 0.45616 1.00000
  O8 O 0.29084 0.38983 0.05448 1.00000
  O9 O 0.15130 0.85555 0.03621 1.00000
  O10 O 0.35972 0.28818 0.42855 1.00000
  O11 O 0.81723 0.18742 0.95066 1.00000
  O12 O 0.58525 0.69883 0.57869 1.00000
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