SiO4

传统材料 TRA

MP-ID: mp-936187 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

SiO4

MP-ID

mp-936187

Elements

Sites

Density

2.0363

g/cm³

Volume

225.27

Å³

Cell a

4.9389

Cell b

4.9839

Cell c

10.7835

α Angle

101.85

β Angle

91.74

γ Angle

118.70

Space Group

Point Group

Crystal System

Triclinic

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
8.47	10.4340	55.2	(0,0,1)
17.00	5.2170	38.3	(0,0,2)
20.58	4.3167	100.0	(0,1,-1)
20.74	4.2829	9.3	(1,0,0)
20.92	4.2455	17.8	(1,-1,0)
20.99	4.2318	9.8	(0,1,0)
21.21	4.1893	10.5	(1,0,-1)
21.77	4.0816	39.6	(1,-1,1)
23.42	3.7985	7.1	(1,-1,-1)
23.51	3.7835	4.2	(0,1,-2)
23.61	3.7683	47.5	(1,0,1)
24.60	3.6181	44.1	(0,1,1)
24.84	3.5849	10.9	(1,0,-2)
25.61	3.4780	16.7	(0,0,3)
25.66	3.4722	28.4	(1,-1,2)
28.44	3.1388	16.3	(1,-1,-2)
28.85	3.0946	3.8	(0,1,-3)
28.89	3.0905	32.7	(1,0,2)
30.35	2.9449	10.3	(0,1,2)
30.58	2.9233	3.8	(1,0,-3)
31.53	2.8372	10.8	(1,-1,3)
34.38	2.6085	7.7	(0,0,4)
34.99	2.5644	2.7	(1,-1,-3)
35.49	2.5291	4.1	(1,1,-1)

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Energy Properties

Formation Energy/atom

0.37550

eV/atom

Energy/atom

-4.66793

eV/atom

Energy above Hull

2.3392

eV/atom

Uncorrected Energy

-4.5391

eV/atom

Volume/atom

15.02

Å³

c/a Ratio

2.1834

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0293

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.200

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

Binary Alloy

Matrix Element

O · 0.800

Related Tasks

Related computation task IDs (1)

aaacbgxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-936187

Reference Citation

The crystal structure and related material properties of SiO4 were obtained from the Materials Project database (MP-ID: mp-936187, 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_SiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93886200
_cell_length_b   4.98389024
_cell_length_c   10.78354401
_cell_angle_alpha   101.85105890
_cell_angle_beta   91.73682019
_cell_angle_gamma   118.70146525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiO4
_chemical_formula_sum   'Si3 O12'
_cell_volume   225.27383328
_cell_formula_units_Z   3
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
  Si  Si0  1  0.34566700  0.76972500  0.65441100  1.0
  Si  Si1  1  0.59588100  0.25303800  0.00938400  1.0
  Si  Si2  1  0.51761000  0.49463200  0.54437400  1.0
  O  O3  1  0.90527100  0.60403900  0.41221000  1.0
  O  O4  1  0.17288600  0.54145800  0.82591400  1.0
  O  O5  1  0.13408700  0.48887600  0.61411000  1.0
  O  O6  1  0.22206000  0.14494400  0.02516900  1.0
  O  O7  1  0.33331300  0.08880600  0.64406600  1.0
  O  O8  1  0.75021100  0.14059400  0.28596100  1.0
  O  O9  1  0.87087700  0.26640600  0.17236600  1.0
  O  O10  1  0.50936900  0.10119200  0.15338400  1.0
  O  O11  1  0.82256300  0.17044100  0.89602200  1.0
  O  O12  1  0.62097800  0.58371900  0.39280000  1.0
  O  O13  1  0.72383900  0.80570700  0.58468600  1.0
  O  O14  1  0.03205300  0.67975600  0.90181100  1.0

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