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TmMnF7

Alexandria ALEX

Alex-ID: agm024227590 · Space group: P2_1 (#4)

Basic Information

Formula
TmMnF7
Alex-ID
agm024227590
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
245.64
ų
Cell a
5.4898
Å
Cell b
5.7660
Å
Cell c
8.0190
Å
α angle
75.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMnF7
Tm
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3944
eV/atom
Corrected total energy
-108.2695
eV
Raw total energy
-104.9078
eV

Electronic Structure

Indirect band gap
2.0985
eV
Direct band gap
2.1766
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9586
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TmMnF7

Computed at

2024-10-15 21:36:34.812173

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: agm024227590).

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 agm024227590
data_agm024227590
_cell_length_a     5.48981
_cell_length_b     5.76601
_cell_length_c     8.01905
_cell_angle_alpha  75.39580
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.63607
_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 0.69881 0.84979 0.19651 1.00000
  Tm2 Tm 0.19881 0.15021 0.80349 1.00000
  Mn1 Mn 0.70586 0.67923 0.72500 1.00000
  Mn2 Mn 0.20586 0.32077 0.27500 1.00000
  F1 F 0.91983 0.03406 0.98950 1.00000
  F2 F 0.41983 0.96594 0.01050 1.00000
  F3 F 0.46654 0.52721 0.26583 1.00000
  F4 F 0.96654 0.47279 0.73417 1.00000
  F5 F 0.99637 0.58023 0.25322 1.00000
  F6 F 0.49637 0.41977 0.74678 1.00000
  F7 F 0.94528 0.11308 0.29498 1.00000
  F8 F 0.44528 0.88692 0.70502 1.00000
  F9 F 0.70257 0.72049 0.48805 1.00000
  F10 F 0.20257 0.27951 0.51195 1.00000
  F11 F 0.71606 0.62520 0.95759 1.00000
  F12 F 0.21606 0.37480 0.04241 1.00000
  F13 F 0.42498 0.07116 0.30498 1.00000
  F14 F 0.92498 0.92884 0.69502 1.00000
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