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HEAS Data Platform · Materials Science Database

TmTiF7

Alexandria ALEX

Alex-ID: agm024230761 · Space group: P2_1 (#4)

Basic Information

Formula
TmTiF7
Alex-ID
agm024230761
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
256.93
ų
Cell a
5.8632
Å
Cell b
5.5923
Å
Cell c
8.0870
Å
α angle
90.00
°
β angle
104.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTiF7
Tm
2.00 · 11.1%
Ti
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-4.1050
eV/atom
Corrected total energy
-118.5102
eV
Raw total energy
-118.5102
eV

Electronic Structure

Indirect band gap
3.9353
eV
Direct band gap
3.9548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0877
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TmTiF7

Computed at

2024-12-08 09:11:19

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: agm024230761).

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 agm024230761
data_agm024230761
_cell_length_a     5.86318
_cell_length_b     5.59230
_cell_length_c     8.08705
_cell_angle_alpha  90.00000
_cell_angle_beta   104.31116
_cell_angle_gamma  90.00000
_cell_volume       256.93463
_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 0.64969 0.29809 0.19613 1.00000
  Tm2 Tm 0.35031 0.79809 0.80387 1.00000
  Ti1 Ti 0.82140 0.29654 0.72687 1.00000
  Ti2 Ti 0.17860 0.79654 0.27313 1.00000
  F1 F 0.49247 0.05515 0.99745 1.00000
  F2 F 0.50753 0.55515 0.00255 1.00000
  F3 F 0.94112 0.55901 0.26024 1.00000
  F4 F 0.05888 0.05901 0.73976 1.00000
  F5 F 0.93527 0.02875 0.25777 1.00000
  F6 F 0.06473 0.52875 0.74223 1.00000
  F7 F 0.40537 0.04301 0.29465 1.00000
  F8 F 0.59463 0.54301 0.70535 1.00000
  F9 F 0.77281 0.29691 0.48572 1.00000
  F10 F 0.22719 0.79691 0.51428 1.00000
  F11 F 0.87118 0.29481 0.96160 1.00000
  F12 F 0.12882 0.79481 0.03840 1.00000
  F13 F 0.40728 0.55124 0.29538 1.00000
  F14 F 0.59272 0.05124 0.70462 1.00000
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