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CaZn3

Traditional Materials TRA

MP-ID: mp-680531 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaZn3
MP-ID
mp-680531
Elements
2
Sites
32
Density
4.4632
g/cm³
Volume
703.34
ų
Cell a
9.1209
Å
Cell b
9.1209
Å
Cell c
9.7624
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
Hexagonal P
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 24)
2θd (Å)Ihkl
14.42 6.1406 39.4 (1,0,-1,1)
18.17 4.8812 27.3 (0,0,0,2)
19.46 4.5605 18.8 (2,-1,-1,0)
21.40 4.1523 28.2 (1,0,-1,2)
22.51 3.9495 17.9 (2,0,-2,0)
24.31 3.6612 7.0 (2,0,-2,1)
29.08 3.0703 63.4 (2,0,-2,2)
29.69 3.0088 1.5 (1,0,-1,3)
29.93 2.9855 31.8 (3,-1,-2,0)
31.33 2.8550 5.2 (3,-1,-2,1)
35.24 2.5469 1.3 (3,-1,-2,2)
35.31 2.5421 39.4 (3,0,-3,1)
36.83 2.4406 76.2 (0,0,0,4)
38.86 2.3173 13.8 (3,0,-3,2)
39.52 2.2802 82.7 (4,-2,-2,0)
41.21 2.1908 1.4 (4,-1,-3,0)
41.99 2.1518 4.9 (2,-1,-1,4)
42.28 2.1376 11.6 (4,-1,-3,1)
43.59 2.0762 6.3 (2,0,-2,4)
43.82 2.0659 100.0 (4,-2,-2,2)
44.25 2.0469 19.7 (3,0,-3,3)
45.38 1.9987 2.2 (4,-1,-3,2)
48.00 1.8954 4.6 (1,0,-1,5)
48.16 1.8896 16.5 (3,-1,-2,4)
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Energy Properties

Formation Energy/atom
-0.00809
eV/atom
Energy/atom
-1.45430
eV/atom
Energy above Hull
0.2573
eV/atom
Uncorrected Energy
-1.4543
eV/atom
Volume/atom
21.98
ų
c/a Ratio
1.0703

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 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
0.715
Family
Zn-based Alloy
Matrix Element
Zn · 0.750

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-680531
Reference Citation

The crystal structure and related material properties of CaZn3 were obtained from the Materials Project database (MP-ID: mp-680531, 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_CaZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12091603
_cell_length_b   9.12091603
_cell_length_c   9.76236200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn3
_chemical_formula_sum   'Ca8 Zn24'
_cell_volume   703.33536276
_cell_formula_units_Z   8
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
  Ca  Ca0  1  0.00000000  0.00000000  0.75000000  1.0
  Ca  Ca1  1  0.54319600  0.08639200  0.25000000  1.0
  Ca  Ca2  1  0.91360800  0.45680400  0.25000000  1.0
  Ca  Ca3  1  0.08639200  0.54319600  0.75000000  1.0
  Ca  Ca4  1  0.45680400  0.54319600  0.75000000  1.0
  Ca  Ca5  1  0.00000000  0.00000000  0.25000000  1.0
  Ca  Ca6  1  0.54319600  0.45680400  0.25000000  1.0
  Ca  Ca7  1  0.45680400  0.91360800  0.75000000  1.0
  Zn  Zn8  1  0.83151400  0.66302800  0.50773400  1.0
  Zn  Zn9  1  0.16848600  0.33697200  0.00773400  1.0
  Zn  Zn10  1  0.33697200  0.16848600  0.99226600  1.0
  Zn  Zn11  1  0.83151400  0.16848600  0.99226600  1.0
  Zn  Zn12  1  0.33333300  0.66666700  0.49095900  1.0
  Zn  Zn13  1  0.23434800  0.46869600  0.25000000  1.0
  Zn  Zn14  1  0.83151400  0.16848600  0.50773400  1.0
  Zn  Zn15  1  0.83151400  0.66302800  0.99226600  1.0
  Zn  Zn16  1  0.66666700  0.33333300  0.99095900  1.0
  Zn  Zn17  1  0.16848600  0.83151400  0.00773400  1.0
  Zn  Zn18  1  0.66302800  0.83151400  0.49226600  1.0
  Zn  Zn19  1  0.46869600  0.23434800  0.75000000  1.0
  Zn  Zn20  1  0.33697200  0.16848600  0.50773400  1.0
  Zn  Zn21  1  0.53130400  0.76565200  0.25000000  1.0
  Zn  Zn22  1  0.66302800  0.83151400  0.00773400  1.0
  Zn  Zn23  1  0.16848600  0.83151400  0.49226600  1.0
  Zn  Zn24  1  0.66666700  0.33333300  0.50904100  1.0
  Zn  Zn25  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn26  1  0.76565200  0.23434800  0.75000000  1.0
  Zn  Zn27  1  0.33333300  0.66666700  0.00904100  1.0
  Zn  Zn28  1  0.23434800  0.76565200  0.25000000  1.0
  Zn  Zn29  1  0.16848600  0.33697200  0.49226600  1.0
  Zn  Zn30  1  0.76565200  0.53130400  0.75000000  1.0
  Zn  Zn31  1  0.00000000  0.00000000  0.00000000  1.0
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