Bi2O3

弹性数据 ELA

MP-ID: mp-1017552 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Bi2O3

MP-ID

mp-1017552

Elements

Sites

Density

10.1509

g/cm³

Volume

76.22

Å³

Cell a

3.8534

Cell b

3.8536

Cell c

5.9273

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
26.71	3.3373	73.1	(1,-1,0,0)
26.71	3.3371	36.6	(1,0,-1,0)
30.16	2.9636	100.0	(0,0,0,2)
30.75	2.9081	76.5	(0,1,-1,1)
30.75	2.9081	76.6	(1,-1,0,1)
30.75	2.9080	59.8	(0,1,-1,-1)
30.75	2.9080	59.8	(1,-1,0,-1)
30.75	2.9080	59.7	(1,0,-1,1)
30.75	2.9078	76.5	(1,0,-1,-1)
40.72	2.2160	22.5	(0,1,-1,2)
40.72	2.2160	22.5	(1,-1,0,2)
40.72	2.2160	8.0	(1,0,-1,2)
40.72	2.2160	16.0	(1,-1,0,-2)
40.72	2.2159	22.5	(1,0,-1,-2)
47.17	1.9268	39.9	(1,-2,1,0)
47.17	1.9267	39.9	(1,1,-2,0)
47.17	1.9267	39.9	(2,-1,-1,0)
53.93	1.7002	30.2	(1,-1,0,3)
53.93	1.7002	20.5	(1,0,-1,3)
53.93	1.7001	41.0	(1,-1,0,-3)
53.93	1.7001	15.1	(1,0,-1,-3)
55.03	1.6686	5.2	(0,2,-2,0)
55.03	1.6686	5.2	(2,-2,0,0)
55.04	1.6686	5.2	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-1.55673

eV/atom

Energy/atom

-6.08152

eV/atom

Energy above Hull

0.0850

eV/atom

Uncorrected Energy

-28.2190

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

1.5382

Electronic Properties

Metallic

Non-metal

Band Gap

1.122

Direct Gap

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

118.120

GPa

G_VRH

31.132

GPa

Young's Modulus E

85.853

GPa

Poisson Ratio ν

0.379

Pugh Ratio K/G

3.794

Vickers Hardness Est.

0.140

GPa

Ductility

Brittle

Anisotropy

2.713

Lame λ

97.365

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.7130

Homogeneous Poisson ν

0.3790

Debye Temperature

246.0

Sound Velocity

1,976.7

m/s

Homogeneity

0.3790

Related Tasks

Related computation task IDs (5)

aaadmlac aaaeiizp aaaenecu aaafaogb aaafdjcw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017552

Reference Citation

The crystal structure and related material properties of Bi2O3 were obtained from the Materials Project database (MP-ID: mp-1017552, 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_Bi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85342562
_cell_length_b   3.85362071
_cell_length_c   5.92725986
_cell_angle_alpha   90.00000022
_cell_angle_beta   89.99748978
_cell_angle_gamma   120.00166391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2O3
_chemical_formula_sum   'Bi2 O3'
_cell_volume   76.22426854
_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
  Bi  Bi0  1  0.66662266  0.33331033  0.75648235  1.0
  Bi  Bi1  1  0.33337734  0.66668967  0.24351765  1.0
  O  O2  1  0.66664890  0.33332445  0.36848129  1.0
  O  O3  1  0.33335110  0.66667555  0.63151871  1.0
  O  O4  1  -0.00000000  0.00000000  -0.00000000  1.0

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