H4IN

弹性数据 ELA

MP-ID: mp-643062 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

H4IN

MP-ID

mp-643062

Elements

Sites

Density

2.8841

g/cm³

Volume

166.91

Å³

Cell a

6.1495

Cell b

6.1495

Cell c

4.4137

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
20.12	4.4137	31.9	(0,0,1)
20.42	4.3483	69.2	(1,1,0)
24.83	3.5857	11.6	(1,0,1)
28.82	3.0976	100.0	(1,1,1)
29.04	3.0747	53.2	(2,0,0)
35.58	2.5229	33.0	(2,0,1)
38.57	2.3341	6.3	(2,1,1)
40.89	2.2068	6.8	(0,0,2)
41.54	2.1742	18.4	(2,2,0)
43.57	2.0771	8.6	(1,0,2)
46.13	1.9679	11.9	(1,1,2)
46.57	1.9504	16.3	(2,2,1)
46.71	1.9446	17.9	(3,1,0)
49.00	1.8591	2.0	(3,0,1)
50.93	1.7929	13.9	(2,0,2)
51.34	1.7796	35.7	(3,1,1)
53.22	1.7212	10.1	(2,1,2)
57.97	1.5909	2.1	(3,2,1)
59.70	1.5488	8.5	(2,2,2)
60.19	1.5374	5.9	(4,0,0)
61.77	1.5019	2.8	(3,0,2)
63.79	1.4590	9.3	(3,1,2)
64.15	1.4518	6.4	(4,0,1)
64.26	1.4494	3.6	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.50954

eV/atom

Energy/atom

-4.41670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.4044

eV/atom

Volume/atom

13.91

Å³

c/a Ratio

0.7177

Electronic Properties

Metallic

Non-metal

Band Gap

3.648

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

9.349

GPa

G_VRH

5.553

GPa

Young's Modulus E

13.906

GPa

Poisson Ratio ν

0.252

Pugh Ratio K/G

1.684

Vickers Hardness Est.

0.000

GPa

Ductility

Ductile

Anisotropy

1.274

Lame λ

5.647

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.167

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2740

Homogeneous Poisson ν

0.2520

Debye Temperature

415.5

Sound Velocity

1,540.9

m/s

Homogeneity

0.2520

Related Tasks

Related computation task IDs (6)

aaabwghx aaaclobu aaaelrzt aaaenpji aaaezpyg aaafyhlk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643062

Reference Citation

The crystal structure and related material properties of H4IN were obtained from the Materials Project database (MP-ID: mp-643062, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_H4IN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14945329
_cell_length_b   6.14945329
_cell_length_c   4.41368111
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H4IN
_chemical_formula_sum   'H8 I2 N2'
_cell_volume   166.90677516
_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
  H  H0  1  0.36243547  0.50000000  0.13469173  1.0
  H  H1  1  0.63756453  0.50000000  0.13469173  1.0
  H  H2  1  0.86243547  -0.00000000  0.86530827  1.0
  H  H3  1  0.13756453  -0.00000000  0.86530827  1.0
  H  H4  1  0.50000000  0.36243547  0.86530827  1.0
  H  H5  1  0.50000000  0.63756453  0.86530827  1.0
  H  H6  1  0.00000000  0.86243547  0.13469173  1.0
  H  H7  1  0.00000000  0.13756453  0.13469173  1.0
  I  I8  1  0.00000000  0.50000000  0.45147330  1.0
  I  I9  1  0.50000000  -0.00000000  0.54852670  1.0
  N  N10  1  0.50000000  0.50000000  0.00000000  1.0
  N  N11  1  0.00000000  -0.00000000  -0.00000000  1.0

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