SnBrF

Elasticity Data ELA

MP-ID: mp-989193 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SnBrF

MP-ID

mp-989193

Elements

Sites

Density

5.4267

g/cm³

Volume

133.18

Å³

Cell a

4.1063

Cell b

4.1063

Cell c

7.8983

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.20	7.8983	3.8	(0,0,1)
22.51	3.9491	19.4	(0,0,2)
24.43	3.6433	13.7	(1,0,1)
30.79	2.9036	67.4	(1,1,0)
31.43	2.8464	100.0	(1,0,2)
32.86	2.7253	1.5	(1,1,1)
38.48	2.3393	40.1	(1,1,2)
40.71	2.2163	9.0	(1,0,3)
44.11	2.0531	37.0	(2,0,0)
46.57	1.9504	3.6	(1,1,3)
50.07	1.8217	10.0	(2,0,2)
51.06	1.7887	4.5	(2,1,1)
51.34	1.7795	29.6	(1,0,4)
55.16	1.6652	40.7	(2,1,2)
56.35	1.6328	4.1	(1,1,4)
58.42	1.5797	2.5	(0,0,5)
61.57	1.5062	5.4	(2,1,3)
64.15	1.4518	12.0	(2,2,0)
67.50	1.3876	3.7	(1,1,5)
68.91	1.3626	4.2	(2,2,2)
69.96	1.3447	24.1	(2,1,4)
71.70	1.3164	2.6	(0,0,6)
72.84	1.2985	12.5	(3,1,0)
73.18	1.2933	9.0	(3,0,2)

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Energy Properties

Formation Energy/atom

-1.64210

eV/atom

Energy/atom

-4.16247

eV/atom

Energy above Hull

0.2313

eV/atom

Uncorrected Energy

-4.0085

eV/atom

Volume/atom

22.20

Å³

c/a Ratio

1.9235

Electronic Properties

Metallic

Non-metal

Band Gap

1.994

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

18.583

GPa

G_VRH

18.536

GPa

Young's Modulus E

41.732

GPa

Poisson Ratio ν

0.126

Pugh Ratio K/G

1.003

Vickers Hardness Est.

8.004

GPa

Ductility

Ductile

Anisotropy

5.345

Lame λ

6.226

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.3450

Homogeneous Poisson ν

0.1260

Debye Temperature

262.5

Sound Velocity

2,025.2

m/s

Homogeneity

0.1260

Related Tasks

Related computation task IDs (6)

aaacmxrn aaadawuw aaadopew aaadwbhm aaaepaes aaafblqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989193

Reference Citation

The crystal structure and related material properties of SnBrF were obtained from the Materials Project database (MP-ID: mp-989193, 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

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Raw CIF Data

# generated using pymatgen
data_SnBrF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10625700
_cell_length_b   4.10625700
_cell_length_c   7.89828600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBrF
_chemical_formula_sum   'Sn2 Br2 F2'
_cell_volume   133.17573740
_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
  Sn  Sn0  1  0.00000000  0.50000000  0.81165500  1.0
  Sn  Sn1  1  0.50000000  0.00000000  0.18834500  1.0
  Br  Br2  1  0.50000000  0.00000000  0.65311300  1.0
  Br  Br3  1  0.00000000  0.50000000  0.34688700  1.0
  F  F4  1  0.50000000  0.50000000  0.00000000  1.0
  F  F5  1  0.00000000  0.00000000  0.00000000  1.0

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