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ZrZn22

传统材料 TRA

MP-ID: mp-30888 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula
ZrZn22
MP-ID
mp-30888
Elements
2
Sites
46
Density
7.5207
g/cm³
Volume
675.73
ų
Cell a
9.8499
Å
Cell b
9.8499
Å
Cell c
9.8499
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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
11.00 8.0424 3.4 (1,0,0)
21.15 4.2000 3.7 (1,1,-1)
31.46 2.8434 2.5 (2,-1,-1)
33.43 2.6808 1.1 (3,0,0)
36.49 2.4625 9.5 (2,0,-2)
36.49 2.4625 4.7 (4,2,2)
38.22 2.3546 100.0 (2,1,-2)
38.79 2.3216 18.0 (3,0,-1)
40.98 2.2025 50.8 (3,2,-1)
42.56 2.1243 66.5 (3,-1,-1)
42.56 2.1243 22.2 (4,4,3)
43.07 2.1000 24.2 (2,2,-2)
43.07 2.1000 72.7 (2,-2,2)
45.09 2.0106 7.1 (0,0,4)
45.09 2.0106 21.3 (4,0,0)
46.56 1.9506 30.7 (3,0,-2)
53.87 1.7018 3.4 (2,2,-3)
53.87 1.7018 10.3 (3,-2,-2)
54.31 1.6892 1.3 (4,3,-1)
56.02 1.6416 9.6 (3,0,-3)
56.02 1.6416 9.7 (6,3,3)
57.28 1.6085 1.4 (0,0,5)
57.28 1.6085 4.0 (6,3,2)
60.56 1.5290 2.4 (6,2,1)
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Energy Properties

Formation Energy/atom
-0.06281
eV/atom
Energy/atom
-9.57512
eV/atom
Energy above Hull
0.0115
eV/atom
Uncorrected Energy
-9.5751
eV/atom
Volume/atom
14.69
ų
c/a Ratio
1.0000

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.957
Element Family
N/A
Solute Fraction
0.043
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.871
Family
Zn-based Alloy
Matrix Element
Zn · 0.957

Related Tasks

Related computation task IDs (2)
aaacbrff aaaelvbr

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30888
Reference Citation

The crystal structure and related material properties of ZrZn22 were obtained from the Materials Project database (MP-ID: mp-30888, 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_ZrZn22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84985816
_cell_length_b   9.84985839
_cell_length_c   9.84985897
_cell_angle_alpha   60.00000831
_cell_angle_beta   60.00000751
_cell_angle_gamma   60.00000379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn22
_chemical_formula_sum   'Zr2 Zn44'
_cell_volume   675.73286573
_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
  Zr  Zr0  1  0.37500000  0.37500000  0.37500000  1.0
  Zr  Zr1  1  0.62500000  0.62500000  0.62500000  1.0
  Zn  Zn2  1  0.00000000  -0.00000000  0.00000000  1.0
  Zn  Zn3  1  0.00000000  -0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  -0.00000000  0.00000000  1.0
  Zn  Zn5  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn6  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn7  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn8  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn9  1  0.50000000  -0.00000000  0.50000000  1.0
  Zn  Zn10  1  0.73552284  0.01447716  0.01447716  1.0
  Zn  Zn11  1  0.98552284  0.98552284  0.26447716  1.0
  Zn  Zn12  1  0.26447716  0.26447716  0.98552284  1.0
  Zn  Zn13  1  0.98552284  0.26447716  0.26447716  1.0
  Zn  Zn14  1  0.98552284  0.26447716  0.98552284  1.0
  Zn  Zn15  1  0.26447716  0.98552284  0.26447716  1.0
  Zn  Zn16  1  0.01447716  0.73552284  0.01447716  1.0
  Zn  Zn17  1  0.01447716  0.01447716  0.73552284  1.0
  Zn  Zn18  1  0.73552284  0.73552284  0.01447716  1.0
  Zn  Zn19  1  0.73552284  0.01447716  0.73552284  1.0
  Zn  Zn20  1  0.26447716  0.98552284  0.98552284  1.0
  Zn  Zn21  1  0.01447716  0.73552284  0.73552284  1.0
  Zn  Zn22  1  0.18059977  0.18059977  0.69622635  1.0
  Zn  Zn23  1  0.81940023  0.30377365  0.55742390  1.0
  Zn  Zn24  1  0.55742390  0.81940023  0.81940023  1.0
  Zn  Zn25  1  0.81940023  0.55742390  0.81940023  1.0
  Zn  Zn26  1  0.30377365  0.81940023  0.55742390  1.0
  Zn  Zn27  1  0.30377365  0.55742390  0.81940023  1.0
  Zn  Zn28  1  0.55742390  0.30377365  0.81940023  1.0
  Zn  Zn29  1  0.69622635  0.18059977  0.18059977  1.0
  Zn  Zn30  1  0.18059977  0.69622635  0.18059977  1.0
  Zn  Zn31  1  0.44257610  0.18059977  0.69622635  1.0
  Zn  Zn32  1  0.18059977  0.44257610  0.69622635  1.0
  Zn  Zn33  1  0.44257610  0.18059977  0.18059977  1.0
  Zn  Zn34  1  0.69622635  0.18059977  0.44257610  1.0
  Zn  Zn35  1  0.18059977  0.69622635  0.44257610  1.0
  Zn  Zn36  1  0.18059977  0.44257610  0.18059977  1.0
  Zn  Zn37  1  0.55742390  0.81940023  0.30377365  1.0
  Zn  Zn38  1  0.81940023  0.55742390  0.30377365  1.0
  Zn  Zn39  1  0.81940023  0.81940023  0.55742390  1.0
  Zn  Zn40  1  0.81940023  0.81940023  0.30377365  1.0
  Zn  Zn41  1  0.30377365  0.81940023  0.81940023  1.0
  Zn  Zn42  1  0.81940023  0.30377365  0.81940023  1.0
  Zn  Zn43  1  0.69622635  0.44257610  0.18059977  1.0
  Zn  Zn44  1  0.44257610  0.69622635  0.18059977  1.0
  Zn  Zn45  1  0.18059977  0.18059977  0.44257610  1.0
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