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ErMnF7

Alexandria ALEX

Alex-ID: agm024260122 · Space group: P2_1 (#4)

Basic Information

Formula
ErMnF7
Alex-ID
agm024260122
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
247.34
ų
Cell a
5.4761
Å
Cell b
5.8198
Å
Cell c
7.9563
Å
α angle
77.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMnF7
Er
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
-3.3883
eV/atom
Corrected total energy
-108.3415
eV
Raw total energy
-104.9798
eV

Electronic Structure

Indirect band gap
2.1886
eV
Direct band gap
2.2296
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9270
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ErMnF7

Computed at

2024-09-13 16:54:15.518495

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: agm024260122).

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 agm024260122
data_agm024260122
_cell_length_a     5.47611
_cell_length_b     5.81977
_cell_length_c     7.95627
_cell_angle_alpha  77.27598
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.33683
_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
  Er1 Er 0.69867 0.34041 0.68973 1.00000
  Er2 Er 0.19867 0.65959 0.31028 1.00000
  Mn1 Mn 0.71007 0.18925 0.22291 1.00000
  Mn2 Mn 0.21007 0.81075 0.77709 1.00000
  F1 F 0.88809 0.55510 0.47806 1.00000
  F2 F 0.38809 0.44490 0.52194 1.00000
  F3 F 0.42913 0.05183 0.77289 1.00000
  F4 F 0.92913 0.94817 0.22711 1.00000
  F5 F 0.95876 0.02941 0.76008 1.00000
  F6 F 0.45876 0.97059 0.23992 1.00000
  F7 F 0.99502 0.56386 0.79402 1.00000
  F8 F 0.49502 0.43614 0.20598 1.00000
  F9 F 0.70260 0.23279 0.98654 1.00000
  F10 F 0.20260 0.76721 0.01346 1.00000
  F11 F 0.72011 0.13343 0.45878 1.00000
  F12 F 0.22011 0.86657 0.54122 1.00000
  F13 F 0.47394 0.60854 0.79569 1.00000
  F14 F 0.97394 0.39146 0.20431 1.00000
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