Ag2F3

Traditional Materials TRA

MP-ID: mp-861945 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ag2F3

MP-ID

mp-861945

Elements

Sites

Density

5.9469

g/cm³

Volume

152.31

Å³

Cell a

5.7476

Cell b

5.7476

Cell c

6.2732

α Angle

117.27

β Angle

62.73

γ Angle

119.99

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.03	4.2244	47.2	(1,0,1)
21.03	4.2244	47.2	(0,1,-1)
21.03	4.2238	47.2	(1,-1,0)
28.66	3.1146	91.3	(1,-1,2)
28.66	3.1144	91.3	(0,1,1)
28.66	3.1144	91.3	(1,0,-1)
31.12	2.8741	100.0	(1,1,0)
31.12	2.8738	100.0	(1,-2,1)
31.12	2.8738	100.0	(2,-1,1)
33.67	2.6617	37.9	(0,0,2)
35.50	2.5290	4.6	(1,1,1)
35.50	2.5290	4.6	(1,1,-1)
35.50	2.5290	4.6	(2,-1,2)
35.50	2.5290	4.6	(1,-2,2)
35.50	2.5287	4.6	(1,-2,0)
35.50	2.5287	4.6	(2,-1,0)
37.86	2.3762	6.8	(0,2,0)
37.86	2.3762	6.8	(2,0,0)
37.86	2.3761	6.8	(2,-2,2)
42.81	2.1122	35.4	(2,0,2)
42.81	2.1122	35.4	(0,2,-2)
42.82	2.1119	35.4	(2,-2,0)
46.50	1.9529	40.3	(2,-1,3)
46.50	1.9529	40.3	(1,-2,3)

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Energy Properties

Formation Energy/atom

-1.32335

eV/atom

Energy/atom

-3.60927

eV/atom

Energy above Hull

0.0490

eV/atom

Uncorrected Energy

-11.6184

eV/atom

Volume/atom

15.23

Å³

c/a Ratio

1.0915

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9976

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Binary Alloy

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (5)

aaachszi aaadvqie aaaelvqd aaaeqhvc aaafbhkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861945

Reference Citation

The crystal structure and related material properties of Ag2F3 were obtained from the Materials Project database (MP-ID: mp-861945, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ag2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74764166
_cell_length_b   5.74764329
_cell_length_c   6.27323946
_cell_angle_alpha   117.26921474
_cell_angle_beta   62.73045255
_cell_angle_gamma   119.99359138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2F3
_chemical_formula_sum   'Ag4 F6'
_cell_volume   152.30753758
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ag  Ag0  1  0.65251512  0.34749821  0.04247654  1.0
  Ag  Ag1  1  0.84749709  0.15251499  0.45752464  1.0
  Ag  Ag2  1  0.15250294  0.84748512  0.54247468  1.0
  Ag  Ag3  1  0.34748569  0.65250121  0.95752349  1.0
  F  F4  1  0.94136248  0.44136263  0.25000763  1.0
  F  F5  1  0.25000716  0.05862663  0.24998249  1.0
  F  F6  1  0.55862597  0.75002239  0.25003371  1.0
  F  F7  1  0.44138242  0.24998160  0.74996703  1.0
  F  F8  1  0.74998867  0.94137924  0.75001838  1.0
  F  F9  1  0.05863346  0.55863097  0.74999340  1.0

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