Ba

传统材料 TRA

MP-ID: mp-639747 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MP-ID

mp-639747

Elements

Sites

Density

3.7923

g/cm³

Volume

120.26

Å³

Cell a

3.9206

Cell b

5.5379

Cell c

5.5389

α Angle

90.00

β Angle

90.02

γ Angle

90.02

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
22.68	3.9206	100.0	(1,0,0)
22.70	3.9164	99.7	(0,1,-1)
22.71	3.9161	99.7	(0,1,1)
32.30	2.7714	40.8	(1,-1,-1)
32.31	2.7709	40.7	(1,-1,1)
32.31	2.7708	40.7	(1,1,-1)
32.32	2.7701	40.7	(1,1,1)
32.33	2.7695	40.7	(0,0,2)
32.33	2.7690	40.7	(0,2,0)
39.85	2.2624	22.8	(1,0,-2)
39.85	2.2622	22.8	(1,-2,0)
39.86	2.2617	22.8	(1,0,2)
39.86	2.2614	22.7	(1,2,0)
46.32	1.9603	14.7	(2,0,0)
46.37	1.9582	14.7	(0,2,-2)
46.37	1.9581	14.7	(0,2,2)
52.17	1.7533	10.3	(2,-1,-1)
52.18	1.7530	10.3	(2,-1,1)
52.18	1.7530	10.3	(2,1,-1)
52.19	1.7526	10.3	(2,1,1)
52.21	1.7521	10.3	(1,-2,-2)
52.21	1.7519	10.3	(1,-2,2)
52.22	1.7518	10.3	(1,2,-2)
52.22	1.7516	10.3	(0,1,-3)

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Energy Properties

Formation Energy/atom

0.29607

eV/atom

Energy/atom

-1.62291

eV/atom

Energy above Hull

0.2961

eV/atom

Uncorrected Energy

-1.6229

eV/atom

Volume/atom

60.13

Å³

c/a Ratio

1.4128

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.375

Family

Pure Metal

Matrix Element

Ba · 1.000

Related Tasks

Related computation task IDs (6)

aaaditkv aaadmjcf aaadsbbe aaadxzws aaaeurfn aaafdgmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639747

Reference Citation

The crystal structure and related material properties of Ba were obtained from the Materials Project database (MP-ID: mp-639747, 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_Ba
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92064125
_cell_length_b   5.53791407
_cell_length_c   5.53892970
_cell_angle_alpha   90.00451971
_cell_angle_beta   90.01701316
_cell_angle_gamma   90.02098260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba
_chemical_formula_sum   Ba2
_cell_volume   120.26219359
_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  0.00000000  0.00000100  0.99999900  1.0
  Ba  Ba1  1  -0.00000000  0.49999900  0.50000100  1.0

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