H6PbCI3N

弹性数据 ELA

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

Materials Project API

Basic Information

Formula

H6PbCI3N

MP-ID

mp-977013

Elements

Sites

Density

3.8266

g/cm³

Volume

269.04

Å³

Cell a

6.4384

Cell b

6.4367

Cell c

6.4921

α Angle

89.58

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
13.64	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

Å³

c/a Ratio

1.0083

Electronic Properties

Metallic

Non-metal

Band Gap

1.678

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

10.549

GPa

G_VRH

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.167

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6830

Homogeneous Poisson ν

0.3080

Debye Temperature

180.0

Sound Velocity

1,230.8

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (3)

aaacdpkt aaadceqn aaaduyem

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

3D Crystal Structure Rendering

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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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