Sb2O5

传统材料 TRA

MP-ID: mp-647533 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Sb2O5

MP-ID

mp-647533

Elements

Sites

Density

6.2953

g/cm³

Volume

341.34

Å³

Cell a

7.8446

Cell b

7.8446

Cell c

7.8446

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
27.86	3.2025	100.0	(2,2,2)
32.28	2.7735	70.4	(2,2,0)
39.81	2.2645	1.6	(3,3,2)
42.33	2.1350	8.0	(3,3,3)
46.29	1.9611	69.5	(4,2,2)
54.90	1.6725	45.5	(4,4,2)
57.56	1.6013	21.4	(4,4,4)
64.52	1.4443	2.9	(5,4,4)
67.55	1.3867	10.3	(4,4,0)
74.57	1.2726	18.2	(6,4,4)
76.86	1.2403	25.3	(6,4,2)
85.82	1.1323	17.0	(6,6,4)

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Energy Properties

Formation Energy/atom

-0.65928

eV/atom

Energy/atom

-5.37325

eV/atom

Energy above Hull

1.0888

eV/atom

Uncorrected Energy

-4.8825

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0198

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

Binary Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (5)

aaadnplt aaadtphb aaaeaugo aaaetqlj aaafckjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647533

Reference Citation

The crystal structure and related material properties of Sb2O5 were obtained from the Materials Project database (MP-ID: mp-647533, 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_Sb2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84455071
_cell_length_b   7.84455071
_cell_length_c   7.84455071
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2O5
_chemical_formula_sum   'Sb8 O20'
_cell_volume   341.34160480
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.88009000  0.88009000  0.35972900  1.0
  Sb  Sb1  1  0.36991000  0.89027100  0.36991000  1.0
  Sb  Sb2  1  0.35972900  0.88009000  0.88009000  1.0
  Sb  Sb3  1  0.88009000  0.88009000  0.88009000  1.0
  Sb  Sb4  1  0.36991000  0.36991000  0.89027100  1.0
  Sb  Sb5  1  0.88009000  0.35972900  0.88009000  1.0
  Sb  Sb6  1  0.89027100  0.36991000  0.36991000  1.0
  Sb  Sb7  1  0.36991000  0.36991000  0.36991000  1.0
  O  O8  1  0.31514800  0.31514800  0.68485200  1.0
  O  O9  1  0.12500000  0.12500000  0.62500000  1.0
  O  O10  1  0.62500000  0.62500000  0.12500000  1.0
  O  O11  1  0.56514800  0.93485200  0.93485200  1.0
  O  O12  1  0.31514800  0.68485200  0.68485200  1.0
  O  O13  1  0.68485200  0.68485200  0.31514800  1.0
  O  O14  1  0.31514800  0.68485200  0.31514800  1.0
  O  O15  1  0.62500000  0.12500000  0.12500000  1.0
  O  O16  1  0.12500000  0.62500000  0.12500000  1.0
  O  O17  1  0.68485200  0.31514800  0.31514800  1.0
  O  O18  1  0.56514800  0.93485200  0.56514800  1.0
  O  O19  1  0.93485200  0.56514800  0.56514800  1.0
  O  O20  1  0.12500000  0.62500000  0.62500000  1.0
  O  O21  1  0.12500000  0.12500000  0.12500000  1.0
  O  O22  1  0.93485200  0.56514800  0.93485200  1.0
  O  O23  1  0.93485200  0.93485200  0.56514800  1.0
  O  O24  1  0.56514800  0.56514800  0.93485200  1.0
  O  O25  1  0.68485200  0.31514800  0.68485200  1.0
  O  O26  1  0.62500000  0.12500000  0.62500000  1.0
  O  O27  1  0.62500000  0.62500000  0.62500000  1.0

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