LiIn(IO3)4

弹性数据 ELA

MP-ID: mp-973966 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiIn(IO3)4

MP-ID

mp-973966

Elements

Sites

Density

4.7995

g/cm³

Volume

284.18

Å³

Cell a

4.9781

Cell b

6.5923

Cell c

8.6957

α Angle

84.87

β Angle

89.19

γ Angle

89.33

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.49	6.5656	4.6	(0,1,0)
16.20	5.4724	7.1	(0,1,1)
17.67	5.0206	23.3	(0,1,-1)
17.82	4.9773	9.6	(1,0,0)
20.51	4.3301	20.6	(0,0,2)
22.30	3.9866	3.2	(1,1,0)
23.58	3.7728	2.9	(0,1,2)
23.96	3.7137	100.0	(1,1,1)
24.38	3.6513	87.4	(1,-1,-1)
25.19	3.5355	11.5	(1,1,-1)
25.20	3.5339	27.1	(1,-1,1)
25.64	3.4750	19.1	(0,1,-2)
27.12	3.2882	8.1	(1,0,2)
27.16	3.2828	14.0	(0,2,0)
27.48	3.2459	21.8	(1,0,-2)
29.96	2.9827	21.0	(0,2,-1)
29.97	2.9817	1.2	(1,-1,-2)
30.98	2.8867	13.1	(0,0,3)
31.32	2.8559	19.2	(1,-1,2)
31.47	2.8427	23.0	(1,1,-2)
32.51	2.7538	2.0	(1,2,0)
32.73	2.7362	27.4	(0,2,2)
32.76	2.7340	11.0	(0,1,3)
32.84	2.7273	2.2	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.14770

eV/atom

Energy/atom

-5.04435

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.5864

eV/atom

Volume/atom

15.79

Å³

c/a Ratio

1.7468

Electronic Properties

Metallic

Non-metal

Band Gap

3.061

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

29.761

GPa

G_VRH

21.039

GPa

Young's Modulus E

51.080

GPa

Poisson Ratio ν

0.214

Pugh Ratio K/G

1.415

Vickers Hardness Est.

4.921

GPa

Ductility

Ductile

Anisotropy

0.731

Lame λ

15.735

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7310

Homogeneous Poisson ν

0.2140

Debye Temperature

519.0

Sound Velocity

2,314.9

m/s

Homogeneity

0.2140

Related Tasks

Related computation task IDs (3)

aaacdlke aaadrfin aaaefrki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973966

Reference Citation

The crystal structure and related material properties of LiIn(IO3)4 were obtained from the Materials Project database (MP-ID: mp-973966, 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_LiIn(IO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97804900
_cell_length_b   6.59234209
_cell_length_c   8.69573854
_cell_angle_alpha   84.86997899
_cell_angle_beta   89.19318945
_cell_angle_gamma   89.32749808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn(IO3)4
_chemical_formula_sum   'Li1 In1 I4 O12'
_cell_volume   284.18107553
_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
  Li  Li0  1  0.50000000  0.00000000  0.50000000  1.0
  In  In1  1  0.50000000  0.50000000  0.50000000  1.0
  I  I2  1  0.52014800  0.80452200  0.15615900  1.0
  I  I3  1  0.01048000  0.28252900  0.23897200  1.0
  I  I4  1  0.98952000  0.71747100  0.76102800  1.0
  I  I5  1  0.47985200  0.19547800  0.84384100  1.0
  O  O6  1  0.74438200  0.62363700  0.07084800  1.0
  O  O7  1  0.71025800  0.04024000  0.10168800  1.0
  O  O8  1  0.22540200  0.48776900  0.30650000  1.0
  O  O9  1  0.21762200  0.06541100  0.30568300  1.0
  O  O10  1  0.64256500  0.76722000  0.36190700  1.0
  O  O11  1  0.75777200  0.26890400  0.39802400  1.0
  O  O12  1  0.24222800  0.73109600  0.60197600  1.0
  O  O13  1  0.35743500  0.23278000  0.63809300  1.0
  O  O14  1  0.78237800  0.93458900  0.69431700  1.0
  O  O15  1  0.77459800  0.51223100  0.69350000  1.0
  O  O16  1  0.28974200  0.95976000  0.89831200  1.0
  O  O17  1  0.25561800  0.37636300  0.92915200  1.0

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