BaTe

弹性数据 ELA

MP-ID: mp-1000 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BaTe

MP-ID

mp-1000

Elements

Sites

Density

4.9377

g/cm³

Volume

89.09

Å³

Cell a

5.0133

Cell b

5.0133

Cell c

5.0133

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 18)

2θ	d (Å)	I	hkl
25.12	3.5449	100.0	(1,1,0)
35.82	2.5066	52.5	(1,-1,0)
35.82	2.5066	26.3	(1,0,-1)
44.26	2.0467	28.8	(2,0,0)
51.56	1.7725	9.2	(2,0,2)
51.56	1.7725	4.6	(2,2,0)
58.19	1.5853	19.1	(2,-1,1)
58.19	1.5853	19.1	(3,2,1)
64.38	1.4472	7.0	(1,-2,1)
64.38	1.4472	21.1	(3,1,0)
75.92	1.2533	2.9	(0,2,-2)
75.92	1.2533	2.9	(2,-2,0)
75.92	1.2533	2.9	(2,0,-2)
81.45	1.1816	3.7	(1,-3,0)
81.45	1.1816	9.8	(3,-1,0)
81.45	1.1816	4.9	(3,0,-1)
86.90	1.1210	6.3	(3,-1,2)
86.90	1.1210	6.3	(4,3,1)

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Energy Properties

Formation Energy/atom

-2.00357

eV/atom

Energy/atom

-4.53472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0150

eV/atom

Volume/atom

44.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.592

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

28.286

GPa

G_VRH

16.564

GPa

Young's Modulus E

41.576

GPa

Poisson Ratio ν

0.255

Pugh Ratio K/G

1.708

Vickers Hardness Est.

2.525

GPa

Ductility

Ductile

Anisotropy

1.119

Lame λ

17.243

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

1.1190

Homogeneous Poisson ν

0.2550

Homogeneity

0.2550

Related Tasks

Related computation task IDs (6)

aaablhbk aaadjscf aaadryua aaaegvnc aaaenkbj aaafiihk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1000

Reference Citation

The crystal structure and related material properties of BaTe were obtained from the Materials Project database (MP-ID: mp-1000, 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_BaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01327324
_cell_length_b   5.01327394
_cell_length_c   5.01327346
_cell_angle_alpha   60.00000319
_cell_angle_beta   59.99999856
_cell_angle_gamma   60.00000363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe
_chemical_formula_sum   'Ba1 Te1'
_cell_volume   89.09415787
_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
  Ba  Ba0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Te  Te1  1  0.50000000  0.50000000  0.50000000  1.0

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