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Tm(CO3)2

Alexandria ALEX

Alex-ID: agm005686889 · Space group: C2/c (#15)

Basic Information

Formula
Tm(CO3)2
Alex-ID
agm005686889
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.86
ų
Cell a
6.1832
Å
Cell b
6.1292
Å
Cell c
6.1832
Å
α angle
74.81
°
β angle
82.91
°
γ angle
74.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(CO3)2
Tm
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-2.2655
eV/atom
Corrected total energy
-146.1152
eV
Raw total energy
-137.6877
eV

Electronic Structure

Indirect band gap
0.6790
eV
Direct band gap
0.6790
eV
DOS at Fermi level
-0.4530
Total magnetisation
1.9734
μB

Additional Information

Prototype ID

AB2C6_1938_spg15

Decomposition

CO2 TmO2

Computed at

2023-07-06 14:23:31.656702

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: agm005686889).

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 agm005686889
data_agm005686889
_cell_length_a     6.18325
_cell_length_b     6.12922
_cell_length_c     6.18325
_cell_angle_alpha  74.80557
_cell_angle_beta   82.90616
_cell_angle_gamma  74.80556
_cell_volume       217.86011
_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
  Tm1 Tm 0.85689 0.75000 0.14311 1.00000
  Tm2 Tm 0.14311 0.25000 0.85689 1.00000
  C1 C 0.39861 0.78846 0.13737 1.00000
  C2 C 0.86263 0.71154 0.60139 1.00000
  C3 C 0.60139 0.21154 0.86263 1.00000
  C4 C 0.13737 0.28846 0.39861 1.00000
  O1 O 0.22303 0.41873 0.47762 1.00000
  O2 O 0.52238 0.08127 0.77697 1.00000
  O3 O 0.77697 0.58127 0.52238 1.00000
  O4 O 0.47762 0.91873 0.22303 1.00000
  O5 O 0.11909 0.09655 0.54123 1.00000
  O6 O 0.45877 0.40345 0.88091 1.00000
  O7 O 0.88091 0.90345 0.45877 1.00000
  O8 O 0.54123 0.59655 0.11909 1.00000
  O9 O 0.19755 0.85627 0.06357 1.00000
  O10 O 0.93643 0.64373 0.80245 1.00000
  O11 O 0.80245 0.14373 0.93643 1.00000
  O12 O 0.06357 0.35627 0.19755 1.00000
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