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BaPt

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31498 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
BaPt
MP-ID
mp-31498
Elements
2
Sites
4
Density
8.8774
g/cm³
Volume
124.36
ų
Cell a
5.1451
Å
Cell b
5.1451
Å
Cell c
5.4243
Å
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
hP
Stability
Yes
Packing Fraction
0.7405

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
19.93 4.4558 60.0 (1,-1,0,0)
19.93 4.4558 30.0 (1,0,-1,0)
25.88 3.4431 54.4 (1,-1,0,1)
25.88 3.4431 27.2 (1,0,-1,1)
33.03 2.7122 2.0 (0,0,0,2)
34.88 2.5726 50.0 (1,-2,1,0)
34.88 2.5726 100.0 (2,-1,-1,0)
38.87 2.3167 94.4 (1,-1,0,2)
38.87 2.3167 47.2 (1,0,-1,2)
40.49 2.2279 10.2 (2,-2,0,0)
40.49 2.2279 5.1 (2,0,-2,0)
43.93 2.0609 6.5 (0,2,-2,1)
43.93 2.0609 12.9 (2,0,-2,1)
48.79 1.8665 1.4 (1,-2,1,2)
48.79 1.8665 2.9 (2,-1,-1,2)
53.21 1.7215 19.2 (0,2,-2,2)
53.21 1.7215 38.4 (2,0,-2,2)
54.48 1.6841 4.4 (2,-3,1,0)
54.48 1.6841 4.4 (3,-2,-1,0)
54.48 1.6841 4.4 (3,-1,-2,0)
54.79 1.6754 10.1 (1,0,-1,3)
57.28 1.6084 8.8 (2,-3,1,1)
57.28 1.6084 8.8 (3,-1,-2,1)
62.54 1.4853 18.6 (3,-3,0,0)
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Energy Properties

Formation Energy/atom
-0.74896
eV/atom
Energy/atom
-4.74402
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.8105
eV/atom
Volume/atom
31.09
ų
c/a Ratio
1.0543

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
49.609
GPa
GVRH
19.133
GPa
Young's Modulus E
50.860
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.593
Vickers Hardness Est.
0.688
GPa
Ductility
Brittle
Anisotropy
0.334
Lame λ
36.854
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
0.3340
Homogeneous Poisson ν
0.3290
Debye Temperature
186.1
K
Sound Velocity
1,646.0
m/s
Homogeneity
0.3290

Related Tasks

Related computation task IDs (5)
aaadmlxr aaadsyxy aaaehkew aaaeujvd aaafjhzt

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-31498
Reference Citation

The crystal structure and related material properties of BaPt were obtained from the Materials Project database (MP-ID: mp-31498, 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_BaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14513178
_cell_length_b   5.14513301
_cell_length_c   5.42432999
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPt
_chemical_formula_sum   'Ba2 Pt2'
_cell_volume   124.35688022
_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  0.66666700  0.33333300  0.75000000  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.25000000  1.0
  Pt  Pt2  1  -0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt3  1  -0.00000000  0.00000000  0.00000000  1.0
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