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BaSn

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-872 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula
BaSn
MP-ID
mp-872
Elements
2
Sites
4
Density
5.2817
g/cm³
Volume
160.99
ų
Cell a
4.7151
Å
Cell b
5.3661
Å
Cell c
6.9055
Å
α Angle
112.86
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.92 6.3629 15.1 (0,0,1)
17.94 4.9445 2.4 (0,1,0)
23.48 3.7884 3.6 (1,0,1)
26.11 3.4123 100.0 (1,1,0)
26.79 3.3278 37.1 (0,1,1)
28.05 3.1815 22.0 (0,0,2)
32.94 2.7188 87.1 (1,1,1)
33.40 2.6831 36.7 (0,2,-1)
33.99 2.6373 25.5 (1,0,2)
36.34 2.4723 3.0 (0,2,0)
38.17 2.3576 25.5 (2,0,0)
40.82 2.2107 2.2 (2,0,1)
41.23 2.1895 1.4 (1,2,0)
42.63 2.1210 1.1 (0,0,3)
44.16 2.0511 12.7 (0,2,1)
46.98 1.9343 12.9 (1,0,3)
47.25 1.9237 15.7 (2,1,1)
48.03 1.8942 9.9 (2,0,2)
48.40 1.8808 19.1 (1,2,1)
51.61 1.7710 21.5 (2,2,-1)
53.20 1.7218 18.6 (0,1,3)
53.72 1.7062 2.1 (2,2,0)
55.20 1.6639 1.1 (0,2,2)
55.41 1.6582 12.5 (1,3,-1)
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Energy Properties

Formation Energy/atom
-0.70264
eV/atom
Energy/atom
-3.66692
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4184
eV/atom
Volume/atom
40.25
ų
c/a Ratio
1.4645

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
28.386
GPa
GVRH
16.162
GPa
Young's Modulus E
40.752
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.756
Vickers Hardness Est.
2.270
GPa
Ductility
Brittle
Anisotropy
0.607
Lame λ
17.611
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Ba · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6070
Homogeneous Poisson ν
0.2610
Debye Temperature
218.2
K
Sound Velocity
1,944.5
m/s
Homogeneity
0.2610

Related Tasks

Related computation task IDs (5)
aaadmsjn aaaelich aaaeujzq aaafamqw aaafjgqe

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-872
Reference Citation

The crystal structure and related material properties of BaSn were obtained from the Materials Project database (MP-ID: mp-872, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_BaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71513922
_cell_length_b   5.36613142
_cell_length_c   6.90546423
_cell_angle_alpha   112.86383382
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn
_chemical_formula_sum   'Ba2 Sn2'
_cell_volume   160.99465246
_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  0.86442286  0.72884772  1.0
  Ba  Ba1  1  0.75000000  0.13557714  0.27115228  1.0
  Sn  Sn2  1  0.25000000  0.57205814  0.14411627  1.0
  Sn  Sn3  1  0.75000000  0.42794186  0.85588373  1.0
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