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Th2Mn(BO3)2

Alexandria ALEX

Alex-ID: agm002256809 · Space group: C2/m (#12)

Basic Information

Formula
Th2Mn(BO3)2
Alex-ID
agm002256809
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.46
ų
Cell a
5.0230
Å
Cell b
5.3432
Å
Cell c
5.9288
Å
α angle
110.89
°
β angle
90.00
°
γ angle
118.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn(BO3)2
B
2.00 · 18.2%
Mn
1.00 · 9.1%
O
6.00 · 54.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.6543
eV/atom
Formation energy
-2.6597
eV/atom
Corrected total energy
-96.3752
eV
Raw total energy
-90.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
2.4472
Total magnetisation
3.9908
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

ThB2O5 MnB4O7 MnB ThO2

Computed at

2019-01-10 06:42:08

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: agm002256809).

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 agm002256809
data_agm002256809
_cell_length_a     5.02298
_cell_length_b     5.34324
_cell_length_c     5.92882
_cell_angle_alpha  110.89487
_cell_angle_beta   89.99737
_cell_angle_gamma  118.04726
_cell_volume       128.45949
_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
  B1 B 0.99077 0.98153 0.66669 1.00000
  B2 B 0.00923 0.01847 0.33331 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  O1 O 0.82938 0.65880 0.64892 1.00000
  O2 O 0.16312 0.84578 0.18796 1.00000
  O3 O 0.31738 0.15430 0.81205 1.00000
  O4 O 0.83688 0.15422 0.81204 1.00000
  O5 O 0.68262 0.84570 0.18795 1.00000
  O6 O 0.17062 0.34120 0.35108 1.00000
  Th1 Th 0.69120 0.38247 0.20250 1.00000
  Th2 Th 0.30880 0.61753 0.79750 1.00000
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