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PmMnAg2F6

Alexandria ALEX

Alex-ID: agm004972044 · Space group: R-3 (#148)

Basic Information

Formula
PmMnAg2F6
Alex-ID
agm004972044
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
164.74
ų
Cell a
6.1449
Å
Cell b
6.1410
Å
Cell c
6.1646
Å
α angle
89.92
°
β angle
120.04
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMnAg2F6
Pm
1.00 · 10.0%
Mn
1.00 · 10.0%
Ag
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
-2.6394
eV/atom
Corrected total energy
-54.5404
eV
Raw total energy
-52.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.5296
Total magnetisation
5.0264
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Ag2F MnF2 PmF3

Computed at

2022-07-23 03:08:02.568325

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: agm004972044).

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 agm004972044
data_agm004972044
_cell_length_a     6.14488
_cell_length_b     6.14096
_cell_length_c     6.16458
_cell_angle_alpha  89.91700
_cell_angle_beta   120.04148
_cell_angle_gamma  119.90650
_cell_volume       164.73706
_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
  Pm1 Pm 0.99661 0.99781 0.98032 1.00000
  Mn1 Mn 0.99664 0.49783 0.48049 1.00000
  Ag1 Ag 0.49685 0.74758 0.23206 1.00000
  Ag2 Ag 0.49641 0.24803 0.72873 1.00000
  F1 F 0.48195 0.81649 0.72207 1.00000
  F2 F 0.51132 0.17917 0.23816 1.00000
  F3 F 0.91720 0.73841 0.23516 1.00000
  F4 F 0.06935 0.32993 0.23534 1.00000
  F5 F 0.92355 0.66553 0.72504 1.00000
  F6 F 0.07569 0.25689 0.72516 1.00000
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