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ZrMnTlF7

Alexandria ALEX

Alex-ID: agm005256472 · Space group: Cmcm (#63)

Basic Information

Formula
ZrMnTlF7
Alex-ID
agm005256472
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
318.98
ų
Cell a
6.5427
Å
Cell b
6.5427
Å
Cell c
8.4051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnTlF7
Zr
2.00 · 10.0%
Mn
2.00 · 10.0%
Tl
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3729
eV/atom
Corrected total energy
-127.5135
eV
Raw total energy
-124.1518
eV

Electronic Structure

Indirect band gap
4.4788
eV
Direct band gap
4.5819
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD7_16_spg63

Decomposition

ZrMnTlF7

Computed at

2022-12-12 12:09:05.317870

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: agm005256472).

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 agm005256472
data_agm005256472
_cell_length_a     6.54271
_cell_length_b     6.54271
_cell_length_c     8.40505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.55760
_cell_volume       318.97508
_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
  Zr1 Zr 0.18973 0.81027 0.75000 1.00000
  Zr2 Zr 0.81027 0.18973 0.25000 1.00000
  Mn1 Mn 0.80919 0.19081 0.75000 1.00000
  Mn2 Mn 0.19081 0.80919 0.25000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  F1 F 0.44345 0.16024 0.75000 1.00000
  F2 F 0.80249 0.19751 0.49435 1.00000
  F3 F 0.47141 0.16354 0.25000 1.00000
  F4 F 0.83646 0.52859 0.25000 1.00000
  F5 F 0.52859 0.83646 0.75000 1.00000
  F6 F 0.19751 0.80249 0.50565 1.00000
  F7 F 0.19751 0.80249 0.99435 1.00000
  F8 F 0.00471 0.99529 0.75000 1.00000
  F9 F 0.16024 0.44345 0.25000 1.00000
  F10 F 0.80249 0.19751 0.00565 1.00000
  F11 F 0.99529 0.00471 0.25000 1.00000
  F12 F 0.16354 0.47141 0.75000 1.00000
  F13 F 0.83976 0.55655 0.75000 1.00000
  F14 F 0.55655 0.83976 0.25000 1.00000
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