H3PbCI3NF3

Elasticity Data ELA

MP-ID: mp-977011 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

H3PbCI3NF3

MP-ID

mp-977011

Elements

Sites

Density

4.0743

g/cm³

Volume

274.68

Å³

Cell a

6.4766

Cell b

6.4672

Cell c

6.5591

α Angle

88.85

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
13.50	6.5578	86.1	(0,0,1)
13.67	6.4766	85.0	(1,0,0)
13.70	6.4659	80.0	(0,1,0)
19.08	4.6513	12.4	(0,1,1)
19.26	4.6081	21.2	(1,0,1)
19.40	4.5759	18.5	(1,1,0)
19.47	4.5585	10.0	(0,1,-1)
23.55	3.7780	35.8	(1,1,1)
23.87	3.7277	44.8	(1,1,-1)
27.20	3.2789	100.0	(0,0,2)
27.54	3.2383	97.7	(2,0,0)
27.59	3.2329	81.2	(0,2,0)
30.31	2.9485	20.7	(0,1,2)
30.56	2.9254	38.5	(1,0,2)
30.58	2.9232	27.5	(0,2,1)
30.79	2.9036	40.5	(2,0,1)
30.82	2.9009	19.6	(0,1,-2)
30.88	2.8955	36.4	(2,1,0)
30.91	2.8926	35.3	(1,2,0)
31.09	2.8768	21.2	(0,2,-1)
33.39	2.6835	2.6	(1,1,2)
33.64	2.6644	15.6	(1,2,1)
33.73	2.6577	2.1	(2,1,1)
33.86	2.6475	6.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.93820

eV/atom

Energy/atom

-4.42014

eV/atom

Energy above Hull

0.2159

eV/atom

Uncorrected Energy

-4.3046

eV/atom

Volume/atom

22.89

Å³

c/a Ratio

1.0127

Electronic Properties

Metallic

Non-metal

Band Gap

1.854

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

9.507

GPa

G_VRH

5.147

GPa

Young's Modulus E

13.080

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.847

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.251

Lame λ

6.076

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2510

Homogeneous Poisson ν

0.2710

Debye Temperature

186.8

Sound Velocity

1,250.9

m/s

Homogeneity

0.2710

Related Tasks

Related computation task IDs (4)

aaacdpnn aaaclqkf aaadcihb aaaduwru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977011

Reference Citation

The crystal structure and related material properties of H3PbCI3NF3 were obtained from the Materials Project database (MP-ID: mp-977011, 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_H3PbCI3NF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47663100
_cell_length_b   6.46717700
_cell_length_c   6.55914418
_cell_angle_alpha   88.84520881
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H3PbCI3NF3
_chemical_formula_sum   'H3 Pb1 C1 I3 N1 F3'
_cell_volume   274.67735939
_cell_formula_units_Z   1
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
  H  H0  1  0.00000000  0.17897200  0.18579500  1.0
  H  H1  1  0.86610300  0.21784200  0.96655100  1.0
  H  H2  1  0.13389700  0.21784200  0.96655100  1.0
  Pb  Pb3  1  0.50000000  0.47456100  0.47530400  1.0
  C  C4  1  0.00000000  0.92217200  0.98766100  1.0
  I  I5  1  0.50000000  0.95067600  0.50397100  1.0
  I  I6  1  0.50000000  0.39177600  0.97090600  1.0
  I  I7  1  0.00000000  0.40772600  0.49193000  1.0
  N  N8  1  0.00000000  0.14739700  0.02785100  1.0
  F  F9  1  0.82972400  0.83688600  0.06845500  1.0
  F  F10  1  0.00000000  0.89416900  0.78617400  1.0
  F  F11  1  0.17027600  0.83688600  0.06845500  1.0

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