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TmTh4Co10(B2C)5

Alexandria ALEX

Alex-ID: agm011075982 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TmTh4Co10(B2C)5
Alex-ID
agm011075982
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.47
ų
Cell a
7.6439
Å
Cell b
7.6439
Å
Cell c
12.5334
Å
α angle
83.46
°
β angle
83.46
°
γ angle
27.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh4Co10(B2C)5
Tm
1.00 · 3.3%
Th
4.00 · 13.3%
Co
10.00 · 33.3%
B
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4689
eV/atom
Corrected total energy
-232.3596
eV
Raw total energy
-232.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9714
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

Tm(CoB)2 ThCo2B2C C

Computed at

2024-07-15 03:38:14.401808

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: agm011075982).

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 agm011075982
data_agm011075982
_cell_length_a     7.64393
_cell_length_b     7.64393
_cell_length_c     12.53343
_cell_angle_alpha  83.45943
_cell_angle_beta   83.45943
_cell_angle_gamma  27.55821
_cell_volume       336.47105
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.60087 0.60087 0.39806 1.00000
  Th2 Th 0.19679 0.19679 0.80352 1.00000
  Th3 Th 0.80321 0.80321 0.19648 1.00000
  Th4 Th 0.39913 0.39913 0.60194 1.00000
  Co1 Co 0.19896 0.19896 0.54993 1.00000
  Co2 Co 0.40157 0.40157 0.34826 1.00000
  Co3 Co 0.60173 0.60173 0.14914 1.00000
  Co4 Co 0.79956 0.79956 0.95066 1.00000
  Co5 Co 0.99808 0.99808 0.75219 1.00000
  Co6 Co 0.80104 0.80104 0.45007 1.00000
  Co7 Co 0.00192 0.00192 0.24781 1.00000
  Co8 Co 0.20044 0.20044 0.04934 1.00000
  Co9 Co 0.39827 0.39827 0.85086 1.00000
  Co10 Co 0.59843 0.59843 0.65174 1.00000
  B1 B 0.26161 0.26161 0.39170 1.00000
  B2 B 0.46257 0.46257 0.18839 1.00000
  B3 B 0.65830 0.65830 0.99101 1.00000
  B4 B 0.85750 0.85750 0.79132 1.00000
  B5 B 0.05860 0.05860 0.59270 1.00000
  B6 B 0.73839 0.73839 0.60830 1.00000
  B7 B 0.94140 0.94140 0.40730 1.00000
  B8 B 0.14250 0.14250 0.20868 1.00000
  B9 B 0.34170 0.34170 0.00899 1.00000
  B10 B 0.53743 0.53743 0.81161 1.00000
  C1 C 0.20361 0.20361 0.29876 1.00000
  C2 C 0.40707 0.40707 0.09384 1.00000
  C3 C 0.59293 0.59293 0.90616 1.00000
  C4 C 0.79639 0.79639 0.70124 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
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