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HEAS Data Platform · Materials Science Database

H6PbCI3N

Elasticity Data ELA

MP-ID: mp-977013 · Space group: Pm (#6)

Basic Information

Formula
H6PbCI3N
MP-ID
mp-977013
Elements
5
Sites
12
Density
3.8266
g/cm³
Volume
269.04
ų
Cell a
6.4384
Å
Cell b
6.4367
Å
Cell c
6.4921
Å
α Angle
89.58
°
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
13.64 6.4919 91.9 (0,0,1)
13.75 6.4384 92.2 (1,0,0)
13.76 6.4366 100.0 (0,1,0)
19.35 4.5876 5.1 (0,1,1)
19.42 4.5714 13.5 (1,0,1)
19.49 4.5541 8.6 (0,1,-1)
19.50 4.5520 9.8 (1,1,0)
23.82 3.7362 25.3 (1,1,1)
23.93 3.7180 23.6 (1,1,-1)
27.48 3.2460 77.5 (0,0,2)
27.71 3.2192 80.8 (2,0,0)
27.72 3.2183 68.0 (0,2,0)
30.76 2.9068 16.4 (0,1,2)
30.85 2.8984 34.8 (1,0,2)
30.92 2.8919 17.0 (0,2,1)
30.95 2.8898 16.8 (0,1,-2)
31.01 2.8841 29.3 (2,0,1)
31.06 2.8792 30.8 (2,1,0)
31.07 2.8787 34.1 (1,2,0)
31.11 2.8751 19.2 (0,2,-1)
33.83 2.6493 4.0 (1,1,2)
33.98 2.6380 9.9 (1,2,1)
34.01 2.6364 2.3 (1,1,-2)
34.02 2.6351 2.5 (2,1,1)
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Energy Properties

Formation Energy/atom
-0.42714
eV/atom
Energy/atom
-4.27922
eV/atom
Energy above Hull
0.1106
eV/atom
Uncorrected Energy
-4.2491
eV/atom
Volume/atom
22.42
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.678
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
10.549
GPa
GVRH
4.636
GPa
Young's Modulus E
12.131
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.275
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.683
Lame λ
7.458
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6830
Homogeneous Poisson ν
0.3080
Debye Temperature
180.0
K
Sound Velocity
1,230.8
m/s
Homogeneity
0.3080

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977013
Reference Citation

The crystal structure and related material properties of H6PbCI3N were obtained from the Materials Project database (MP-ID: mp-977013, 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_H6PbCI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43839300
_cell_length_b   6.43672400
_cell_length_c   6.49206998
_cell_angle_alpha   89.58053777
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H6PbCI3N
_chemical_formula_sum   'H6 Pb1 C1 I3 N1'
_cell_volume   269.03818458
_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  0.86105600  0.15909300  0.06887700  1.0
  H  H1  1  0.00000000  0.13236300  0.83177200  1.0
  H  H2  1  0.13042900  0.79600300  0.96098500  1.0
  H  H3  1  0.00000000  0.82118600  0.17980900  1.0
  H  H4  1  0.86957100  0.79600300  0.96098500  1.0
  H  H5  1  0.13894400  0.15909300  0.06887700  1.0
  Pb  Pb6  1  0.50000000  0.52476100  0.47577900  1.0
  C  C7  1  0.00000000  0.09538700  0.99651500  1.0
  I  I8  1  0.50000000  0.57176100  0.97243600  1.0
  I  I9  1  0.50000000  0.03836300  0.44899400  1.0
  I  I10  1  0.00000000  0.56285300  0.50578400  1.0
  N  N11  1  0.00000000  0.86512800  0.02488800  1.0
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