BaSb2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-624668 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

BaSb2

MP-ID

mp-624668

Elements

Sites

Density

5.7627

g/cm³

Volume

219.48

Å³

Cell a

4.4389

Cell b

5.2271

Cell c

9.6422

α Angle

101.17

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.29	5.1280	7.2	(0,1,0)
18.76	4.7298	1.7	(0,0,2)
21.25	4.1816	2.2	(0,1,1)
22.12	4.0185	10.9	(1,0,1)
22.98	3.8704	27.3	(0,1,-2)
27.04	3.2975	1.0	(1,1,-1)
27.56	3.2367	10.6	(1,0,2)
28.03	3.1830	27.6	(0,1,2)
28.30	3.1532	28.3	(0,0,3)
29.34	3.0437	100.0	(1,1,1)
30.26	2.9534	4.5	(0,1,-3)
30.65	2.9172	95.0	(1,1,-2)
34.42	2.6054	33.9	(0,2,-1)
34.90	2.5706	19.0	(1,0,3)
35.00	2.5640	3.6	(0,2,0)
36.22	2.4802	6.5	(0,1,3)
36.54	2.4589	1.6	(1,1,-3)
38.05	2.3649	2.2	(0,0,4)
38.72	2.3257	2.8	(0,1,-4)
40.13	2.2470	6.3	(1,2,-1)
40.64	2.2202	10.2	(1,2,0)
40.65	2.2195	28.7	(2,0,0)
43.27	2.0908	4.7	(0,2,2)
43.35	2.0872	17.9	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.85004

eV/atom

Energy/atom

-4.24237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8141

eV/atom

Volume/atom

36.58

Å³

c/a Ratio

2.1722

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

K_VRH

28.581

GPa

G_VRH

15.190

GPa

Young's Modulus E

38.712

GPa

Poisson Ratio ν

0.274

Pugh Ratio K/G

1.882

Vickers Hardness Est.

1.689

GPa

Ductility

Brittle

Anisotropy

0.971

Lame λ

18.454

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Sb · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9710

Homogeneous Poisson ν

0.2740

Debye Temperature

188.1

Sound Velocity

1,807.7

m/s

Homogeneity

0.2740

Related Tasks

Related computation task IDs (5)

aaadmlff aaaeljwn aaaeuiuw aaaezvlt aaafsbqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-624668

Reference Citation

The crystal structure and related material properties of BaSb2 were obtained from the Materials Project database (MP-ID: mp-624668, 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_BaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43889715
_cell_length_b   5.22705032
_cell_length_c   9.64215577
_cell_angle_alpha   101.16969485
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2
_chemical_formula_sum   'Ba2 Sb4'
_cell_volume   219.48279457
_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  0.25000000  0.41621872  0.28304938  1.0
  Ba  Ba1  1  0.75000000  0.58378128  0.71695062  1.0
  Sb  Sb2  1  0.25000000  0.04168540  0.60073694  1.0
  Sb  Sb3  1  0.75000000  0.95831460  0.39926306  1.0
  Sb  Sb4  1  0.25000000  0.83160660  0.02150091  1.0
  Sb  Sb5  1  0.75000000  0.16839340  0.97849909  1.0

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