Navigation

HEAS Data Platform · Materials Science Database

ZnBi3

Traditional Materials TRA

MP-ID: mp-971718 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnBi3
MP-ID
mp-971718
Elements
2
Sites
4
Density
9.8981
g/cm³
Volume
116.15
ų
Cell a
5.7921
Å
Cell b
5.7921
Å
Cell c
5.7921
Å
α Angle
128.36
°
β Angle
128.36
°
γ Angle
76.04
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
19.45 4.5629 3.0 (1,1,-1)
20.11 4.4155 11.3 (1,0,-1)
24.96 3.5676 3.4 (1,-1,0)
31.84 2.8105 100.0 (2,0,-1)
34.43 2.6051 3.1 (2,1,-2)
35.59 2.5227 37.4 (1,-1,1)
39.50 2.2815 14.1 (2,2,-2)
40.88 2.2077 2.0 (2,0,-2)
41.21 2.1904 3.9 (2,-1,-1)
47.29 1.9221 1.3 (2,2,-3)
50.35 1.8122 2.3 (3,0,-2)
51.21 1.7838 13.5 (2,-2,0)
54.21 1.6921 22.9 (3,1,-3)
61.58 1.5061 31.4 (3,-1,-2)
65.81 1.4190 1.1 (4,1,-3)
66.54 1.4053 12.5 (4,0,-2)
66.87 1.3991 12.3 (3,3,-4)
75.35 1.2613 4.4 (2,-2,2)
84.12 1.1508 6.9 (4,-2,-1)
85.03 1.1407 1.7 (4,4,-4)
86.21 1.1282 6.5 (3,-3,1)
88.59 1.1039 6.2 (4,0,-4)
88.90 1.1009 12.4 (5,1,-4)
Get direct link

Energy Properties

Formation Energy/atom
0.17758
eV/atom
Energy/atom
-45.92678
eV/atom
Energy above Hull
0.1776
eV/atom
Uncorrected Energy
-3.0549
eV/atom
Volume/atom
29.04
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
49.557
GPa
GVRH
24.613
GPa
Young's Modulus E
63.351
GPa
Poisson Ratio ν
0.287
Pugh Ratio K/G
2.013
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-3.742
Lame λ
33.148
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.603
Family
Binary Alloy
Matrix Element
Bi · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971718
Reference Citation

The crystal structure and related material properties of ZnBi3 were obtained from the Materials Project database (MP-ID: mp-971718, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZnBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79205026
_cell_length_b   5.79205026
_cell_length_c   5.79205026
_cell_angle_alpha   128.36071473
_cell_angle_beta   128.36071473
_cell_angle_gamma   76.04140893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBi3
_chemical_formula_sum   'Zn1 Bi3'
_cell_volume   116.15074381
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi1  1  0.75000000  0.25000000  0.50000000  1.0
  Bi  Bi2  1  0.25000000  0.75000000  0.50000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.00000000  1.0
Get direct link