HgH2NCl

弹性数据 ELA

MP-ID: mp-643754 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

HgH2NCl

MP-ID

mp-643754

Elements

Sites

Density

5.3621

g/cm³

Volume

156.12

Å³

Cell a

4.4908

Cell b

5.1042

Cell c

6.8111

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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
17.37	5.1042	100.0	(0,1,0)
19.77	4.4908	65.1	(1,0,0)
21.76	4.0845	1.3	(0,1,1)
26.17	3.4055	21.9	(0,0,2)
26.44	3.3716	87.4	(1,1,0)
29.56	3.0216	8.4	(1,1,1)
31.58	2.8329	57.4	(0,1,2)
33.01	2.7135	57.8	(1,0,2)
35.16	2.5521	11.7	(0,2,0)
37.54	2.3960	64.1	(1,1,2)
40.16	2.2454	21.1	(2,0,0)
40.66	2.2188	32.7	(1,2,0)
44.06	2.0553	20.8	(2,1,0)
44.36	2.0423	31.7	(0,2,2)
48.33	1.8832	1.6	(1,1,3)
48.57	1.8746	10.1	(2,0,2)
49.00	1.8591	26.1	(1,2,2)
51.97	1.7597	28.1	(2,1,2)
53.84	1.7028	9.1	(0,0,4)
53.89	1.7014	7.1	(0,3,0)
54.43	1.6858	7.4	(2,2,0)
57.02	1.6153	9.6	(0,1,4)
57.92	1.5922	7.9	(1,0,4)
57.97	1.5910	8.4	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.44941

eV/atom

Energy/atom

-3.90678

eV/atom

Energy above Hull

0.1404

eV/atom

Uncorrected Energy

-3.7840

eV/atom

Volume/atom

15.61

Å³

c/a Ratio

1.5167

Electronic Properties

Metallic

Non-metal

Band Gap

2.391

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

29.989

GPa

G_VRH

10.733

GPa

Young's Modulus E

28.767

GPa

Poisson Ratio ν

0.340

Pugh Ratio K/G

2.794

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.623

Lame λ

22.834

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6230

Homogeneous Poisson ν

0.3400

Debye Temperature

199.6

Sound Velocity

1,588.6

m/s

Homogeneity

0.3400

Related Tasks

Related computation task IDs (5)

aaabqprn aaadssnx aaaegahi aaaenswg aaafixpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643754

Reference Citation

The crystal structure and related material properties of HgH2NCl were obtained from the Materials Project database (MP-ID: mp-643754, 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_HgH2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49075600
_cell_length_b   5.10416000
_cell_length_c   6.81105300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgH2NCl
_chemical_formula_sum   'Hg2 H4 N2 Cl2'
_cell_volume   156.11980434
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.81618000  0.36922400  0.25000000  1.0
  H  H3  1  0.81618000  0.63077600  0.75000000  1.0
  H  H4  1  0.18382000  0.63077600  0.75000000  1.0
  H  H5  1  0.18382000  0.36922400  0.25000000  1.0
  N  N6  1  0.00000000  0.24765800  0.25000000  1.0
  N  N7  1  0.00000000  0.75234200  0.75000000  1.0
  Cl  Cl8  1  0.50000000  0.72388200  0.25000000  1.0
  Cl  Cl9  1  0.50000000  0.27611800  0.75000000  1.0

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