BaO

弹性数据 ELA

MP-ID: mp-1008500 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaO

MP-ID

mp-1008500

Elements

Sites

Density

6.0598

g/cm³

Volume

84.03

Å³

Cell a

3.8187

Cell b

3.8186

Cell c

6.6542

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
26.80	3.3271	33.9	(0,0,0,2)
26.96	3.3070	11.9	(1,0,-1,0)
26.96	3.3070	5.9	(0,1,-1,0)
30.18	2.9615	100.0	(1,0,-1,1)
30.18	2.9614	50.0	(0,1,-1,1)
38.38	2.3455	26.9	(1,0,-1,2)
38.38	2.3455	13.5	(0,1,-1,2)
47.63	1.9093	11.5	(2,-1,-1,0)
47.63	1.9093	23.0	(1,1,-2,0)
49.48	1.8421	24.8	(1,0,-1,3)
49.48	1.8421	12.4	(0,1,-1,3)
55.22	1.6636	7.3	(0,0,0,4)
55.49	1.6560	9.4	(2,-1,-1,2)
55.49	1.6560	18.8	(1,1,-2,2)
55.58	1.6535	1.8	(2,0,-2,0)
57.42	1.6047	15.9	(2,0,-2,1)
57.43	1.6047	7.9	(0,2,-2,1)
62.50	1.4861	2.7	(1,0,-1,4)
62.50	1.4861	1.3	(0,1,-1,4)
62.75	1.4807	5.8	(2,0,-2,2)
62.75	1.4807	2.9	(0,2,-2,2)
71.12	1.3257	8.5	(2,0,-2,3)
71.12	1.3257	4.3	(0,2,-2,3)
75.85	1.2543	5.6	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-2.80475

eV/atom

Energy/atom

-6.23822

eV/atom

Energy above Hull

0.0189

eV/atom

Uncorrected Energy

-18.8965

eV/atom

Volume/atom

21.01

Å³

c/a Ratio

1.7425

Electronic Properties

Metallic

Non-metal

Band Gap

2.362

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

67.199

GPa

G_VRH

28.172

GPa

Young's Modulus E

74.153

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.385

Vickers Hardness Est.

2.099

GPa

Ductility

Brittle

Anisotropy

0.886

Lame λ

48.418

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8860

Homogeneous Poisson ν

0.3160

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaacippt aaaekwcd aaaenbxe aaafawqd aaafwyia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008500

Reference Citation

The crystal structure and related material properties of BaO were obtained from the Materials Project database (MP-ID: mp-1008500, 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_BaO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81866686
_cell_length_b   3.81860006
_cell_length_c   6.65419919
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00057770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaO
_chemical_formula_sum   'Ba2 O2'
_cell_volume   84.03106121
_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
  Ba  Ba0  1  0.33331834  0.66663769  0.25000000  1.0
  Ba  Ba1  1  0.66668166  0.33336231  0.75000000  1.0
  O  O2  1  -0.00000000  -0.00000000  0.50000000  1.0
  O  O3  1  -0.00000000  -0.00000000  0.00000000  1.0

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