Tm(BH4)3

Alexandria ALEX

Alex-ID: agm090128340 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tm(BH4)3

Alex-ID

agm090128340

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

280.30

Å³

Cell a

5.2281

Cell b

8.2473

Cell c

7.4824

α angle

95.67

β angle

79.93

γ angle

118.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm(BH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0629

eV/atom

Formation energy

-0.3405

eV/atom

Corrected total energy

-137.6565

Raw total energy

-137.6565

Electronic Structure

Indirect band gap

4.2283

Direct band gap

4.3999

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_920_spg1

Decomposition

Tm(BH4)3

Computed at

2025-05-27 22:55:17

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: agm090128340).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm090128340
data_agm090128340
_cell_length_a     5.22814
_cell_length_b     8.24734
_cell_length_c     7.48236
_cell_angle_alpha  95.67265
_cell_angle_beta   79.92718
_cell_angle_gamma  118.04611
_cell_volume       280.30016
_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 0.15948 0.08715 0.92075 1.00000
  Tm2 Tm 0.44273 0.48309 0.32069 1.00000
  B1 B 0.87575 0.41869 0.37134 1.00000
  B2 B 0.29196 0.34771 0.73861 1.00000
  B3 B 0.51059 0.81410 0.46527 1.00000
  B4 B 0.27492 0.93857 0.59552 1.00000
  B5 B 0.61184 0.03545 0.98223 1.00000
  B6 B 0.75027 0.66730 0.06370 1.00000
  H1 H 0.14463 0.35915 0.88218 1.00000
  H2 H 0.50601 0.33916 0.77635 1.00000
  H3 H 0.49016 0.62985 0.07267 1.00000
  H4 H 0.13945 0.20084 0.66427 1.00000
  H5 H 0.36972 0.73164 0.34278 1.00000
  H6 H 0.63500 0.18295 0.94124 1.00000
  H7 H 0.35813 0.92206 0.03237 1.00000
  H8 H 0.71224 0.96000 0.42122 1.00000
  H9 H 0.03349 0.86355 0.69004 1.00000
  H10 H 0.84994 0.55405 0.43827 1.00000
  H11 H 0.63992 0.29047 0.34036 1.00000
  H12 H 0.96650 0.36633 0.48235 1.00000
  H13 H 0.31946 0.79736 0.61030 1.00000
  H14 H 0.45695 0.06709 0.67272 1.00000
  H15 H 0.24662 0.97812 0.45317 1.00000
  H16 H 0.59833 0.72409 0.53487 1.00000
  H17 H 0.04036 0.46182 0.22595 1.00000
  H18 H 0.89328 0.75952 0.93208 1.00000
  H19 H 0.83331 0.74250 0.20849 1.00000
  H20 H 0.76347 0.52140 0.05229 1.00000
  H21 H 0.70685 0.96968 0.84792 1.00000
  H22 H 0.37130 0.48031 0.64665 1.00000
  H23 H 0.25695 0.24027 0.16392 1.00000
  H24 H 0.75035 0.06573 0.10943 1.00000

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