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H3PbCI3NF3

Elasticity Data ELA

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

Basic Information

Formula
H3PbCI3NF3
MP-ID
mp-977011
Elements
6
Sites
12
Density
4.0743
g/cm³
Volume
274.68
ų
Cell a
6.4766
Å
Cell b
6.4672
Å
Cell c
6.5591
Å
α Angle
88.85
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.854
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
9.507
GPa
GVRH
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 AU
1.2510
Homogeneous Poisson ν
0.2710
Debye Temperature
186.8
K
Sound Velocity
1,250.9
m/s
Homogeneity
0.2710

Related Tasks

Related computation task IDs (4)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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