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HEAS Data Platform · Materials Science Database

TmZrF7

Alexandria ALEX

Alex-ID: agm024191495 · Space group: P2_1 (#4)

Basic Information

Formula
TmZrF7
Alex-ID
agm024191495
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
271.12
ų
Cell a
5.9549
Å
Cell b
5.7169
Å
Cell c
8.1424
Å
α angle
90.00
°
β angle
102.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZrF7
Tm
2.00 · 11.1%
Zr
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-4.2413
eV/atom
Corrected total energy
-122.2707
eV
Raw total energy
-122.2707
eV

Electronic Structure

Indirect band gap
5.5895
eV
Direct band gap
5.6059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TmZrF7

Computed at

2024-12-03 03:54:17

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: agm024191495).

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 agm024191495
data_agm024191495
_cell_length_a     5.95487
_cell_length_b     5.71692
_cell_length_c     8.14243
_cell_angle_alpha  90.00000
_cell_angle_beta   102.01530
_cell_angle_gamma  90.00000
_cell_volume       271.12438
_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 0.31283 0.29188 0.72815 1.00000
  Tm2 Tm 0.68717 0.79188 0.27185 1.00000
  Zr1 Zr 0.15700 0.29800 0.19007 1.00000
  Zr2 Zr 0.84300 0.79800 0.80993 1.00000
  F1 F 0.97006 0.10554 0.98528 1.00000
  F2 F 0.02994 0.60554 0.01472 1.00000
  F3 F 0.39533 0.56607 0.26267 1.00000
  F4 F 0.60467 0.06607 0.73733 1.00000
  F5 F 0.42204 0.05327 0.25459 1.00000
  F6 F 0.57796 0.55327 0.74541 1.00000
  F7 F 0.97486 0.02002 0.28515 1.00000
  F8 F 0.02514 0.52002 0.71485 1.00000
  F9 F 0.24821 0.30538 0.46215 1.00000
  F10 F 0.75179 0.80538 0.53785 1.00000
  F11 F 0.35559 0.30989 0.99609 1.00000
  F12 F 0.64441 0.80989 0.00391 1.00000
  F13 F 0.88222 0.47361 0.26486 1.00000
  F14 F 0.11778 0.97361 0.73514 1.00000
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