H6PbCBr3N

Elasticity Data ELA

MP-ID: mp-977012 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

H6PbCBr3N

MP-ID

mp-977012

Elements

Sites

Density

3.5469

g/cm³

Volume

224.24

Å³

Cell a

6.0597

Cell b

6.0385

Cell c

6.1282

α Angle

89.93

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
14.45	6.1282	90.7	(0,0,1)
14.62	6.0597	90.7	(1,0,0)
14.67	6.0385	100.0	(0,1,0)
20.61	4.3089	32.7	(1,0,1)
20.64	4.3039	14.1	(0,1,1)
20.66	4.2985	16.3	(0,1,-1)
20.77	4.2773	26.9	(1,1,0)
25.38	3.5089	4.3	(1,1,1)
25.40	3.5060	3.9	(1,1,-1)
29.14	3.0641	62.7	(0,0,2)
29.48	3.0298	66.0	(2,0,0)
29.59	3.0193	53.2	(0,2,0)
32.75	2.7344	33.6	(1,0,2)
32.76	2.7338	16.1	(0,1,2)
32.79	2.7311	17.4	(0,1,-2)
32.98	2.7160	28.7	(2,0,1)
33.06	2.7097	16.4	(0,2,1)
33.08	2.7081	30.4	(2,1,0)
33.09	2.7070	19.3	(0,2,-1)
33.15	2.7024	35.1	(1,2,0)
36.04	2.4920	9.5	(1,1,2)
36.07	2.4899	6.5	(1,1,-2)
36.26	2.4775	6.8	(2,1,1)
36.27	2.4765	7.5	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.55173

eV/atom

Energy/atom

-4.43204

eV/atom

Energy above Hull

0.1265

eV/atom

Uncorrected Energy

-4.4020

eV/atom

Volume/atom

18.69

Å³

c/a Ratio

1.0113

Electronic Properties

Metallic

Non-metal

Band Gap

2.071

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

13.813

GPa

G_VRH

5.918

GPa

Young's Modulus E

15.535

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.334

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.704

Lame λ

9.868

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 A^U

1.7040

Homogeneous Poisson ν

0.3130

Debye Temperature

206.0

Sound Velocity

1,445.1

m/s

Homogeneity

0.3130

Related Tasks

Related computation task IDs (3)

aaacdpkw aaaduhcb aaaefxuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977012

Reference Citation

The crystal structure and related material properties of H6PbCBr3N were obtained from the Materials Project database (MP-ID: mp-977012, 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_H6PbCBr3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05968000
_cell_length_b   6.03853100
_cell_length_c   6.12817881
_cell_angle_alpha   89.92820470
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H6PbCBr3N
_chemical_formula_sum   'H6 Pb1 C1 Br3 N1'
_cell_volume   224.23948050
_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  0.86210100  0.78174200  0.96819000  1.0
  H  H1  1  0.00000000  0.82221400  0.19863600  1.0
  H  H2  1  0.85194400  0.17490500  0.06161900  1.0
  H  H3  1  0.00000000  0.13065900  0.81171500  1.0
  H  H4  1  0.14805600  0.17490500  0.06161900  1.0
  H  H5  1  0.13789900  0.78174200  0.96819000  1.0
  Pb  Pb6  1  0.50000000  0.52473400  0.47799400  1.0
  C  C7  1  0.00000000  0.10268900  0.98852000  1.0
  Br  Br8  1  0.50000000  0.56997200  0.97274800  1.0
  Br  Br9  1  0.00000000  0.56514800  0.51270800  1.0
  Br  Br10  1  0.50000000  0.03346200  0.44073600  1.0
  N  N11  1  0.00000000  0.85939400  0.03246500  1.0

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