BaZn2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30435 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

BaZn2

MP-ID

mp-30435

Elements

Sites

Density

5.6991

g/cm³

Volume

156.26

Å³

Cell a

5.0744

Cell b

6.1404

Cell c

6.1405

α Angle

76.16

β Angle

64.80

γ Angle

64.80

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
21.08	4.2153	7.9	(1,0,1)
21.08	4.2152	7.9	(1,1,0)
21.86	4.0655	16.2	(0,1,1)
23.49	3.7872	6.5	(0,1,-1)
30.30	2.9495	52.2	(1,1,2)
30.30	2.9495	52.1	(1,2,1)
30.79	2.9036	51.0	(1,-1,0)
30.79	2.9035	51.0	(1,0,-1)
31.34	2.8539	48.2	(1,0,2)
31.34	2.8539	48.2	(1,2,0)
31.58	2.8328	45.6	(1,-1,1)
31.58	2.8328	45.6	(1,1,-1)
32.31	2.7711	23.6	(0,0,2)
32.31	2.7711	23.6	(0,2,0)
35.17	2.5519	38.4	(0,1,2)
35.17	2.5519	38.4	(0,2,1)
35.38	2.5367	100.0	(2,1,1)
37.29	2.4112	12.6	(0,1,-2)
37.29	2.4112	12.6	(0,2,-1)
39.88	2.2604	33.6	(1,-1,2)
39.88	2.2604	33.6	(1,2,-1)
41.61	2.1707	3.3	(2,2,2)
42.35	2.1341	2.6	(2,0,0)
42.91	2.1076	1.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.19734

eV/atom

Energy/atom

-1.67683

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9314

eV/atom

Volume/atom

26.04

Å³

c/a Ratio

1.2101

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

27.550

GPa

G_VRH

7.882

GPa

Young's Modulus E

21.587

GPa

Poisson Ratio ν

0.369

Pugh Ratio K/G

3.495

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.679

Lame λ

22.295

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 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

0.788

Family

Zn-based Alloy

Matrix Element

Zn · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6790

Homogeneous Poisson ν

0.3690

Debye Temperature

169.1

Sound Velocity

1,325.7

m/s

Homogeneity

0.3690

Related Tasks

Related computation task IDs (5)

aaadmldn aaadsxvq aaaelklv aaaepmgy aaafwybj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30435

Reference Citation

The crystal structure and related material properties of BaZn2 were obtained from the Materials Project database (MP-ID: mp-30435, 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_BaZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07438710
_cell_length_b   6.14040254
_cell_length_c   6.14045567
_cell_angle_alpha   76.15991665
_cell_angle_beta   64.80310830
_cell_angle_gamma   64.80399433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2
_chemical_formula_sum   'Ba2 Zn4'
_cell_volume   156.25939531
_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  0.75000102  0.68700106  0.81300043  1.0
  Ba  Ba1  1  0.24999898  0.31299894  0.18699957  1.0
  Zn  Zn2  1  0.58142085  0.26260738  0.57074337  1.0
  Zn  Zn3  1  0.41857915  0.73739262  0.42925663  1.0
  Zn  Zn4  1  0.08142147  0.07075725  0.76261284  1.0
  Zn  Zn5  1  0.91857853  0.92924275  0.23738716  1.0

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