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Ce3Zn11

Traditional Materials TRA

MP-ID: mp-862292 · Space group: Immm (#71)

Basic Information

Formula
Ce3Zn11
MP-ID
mp-862292
Elements
2
Sites
14
Density
7.3026
g/cm³
Volume
259.19
ų
Cell a
4.4669
Å
Cell b
8.2538
Å
Cell c
8.2538
Å
α Angle
106.98
°
β Angle
105.70
°
γ Angle
105.70
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.35 6.6342 2.6 (0,1,-1)
20.31 4.3732 2.3 (0,1,1)
22.35 3.9781 17.6 (1,0,0)
22.53 3.9469 2.7 (0,2,-1)
22.53 3.9469 2.7 (0,1,-2)
28.40 3.1429 32.5 (1,1,-2)
29.36 3.0417 3.0 (1,1,0)
29.36 3.0417 3.0 (1,0,1)
31.42 2.8475 1.4 (0,2,1)
31.42 2.8475 1.4 (0,1,2)
33.92 2.6428 30.8 (0,3,-1)
33.92 2.6428 30.8 (0,1,-3)
35.16 2.5522 92.3 (1,2,-1)
35.16 2.5522 46.1 (1,-1,2)
35.16 2.5522 46.2 (1,0,-3)
35.23 2.5476 38.1 (1,2,-2)
35.23 2.5476 38.1 (1,-2,2)
35.35 2.5394 4.6 (0,3,-2)
35.35 2.5394 4.6 (0,2,-3)
36.81 2.4414 36.8 (1,1,1)
36.81 2.4414 36.8 (1,-2,-2)
36.93 2.4342 23.0 (0,3,0)
36.93 2.4342 23.0 (0,0,3)
39.32 2.2912 14.6 (1,2,0)
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Energy Properties

Formation Energy/atom
-0.28959
eV/atom
Energy/atom
-2.55160
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9315
eV/atom
Volume/atom
18.51
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.5045
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013520
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.786
Element Family
N/A
Solute Fraction
0.214
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.888
Family
Zn-based Alloy
Matrix Element
Zn · 0.786

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862292
Reference Citation

The crystal structure and related material properties of Ce3Zn11 were obtained from the Materials Project database (MP-ID: mp-862292, 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_Ce3Zn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46691937
_cell_length_b   8.25379458
_cell_length_c   8.25378166
_cell_angle_alpha   106.98371412
_cell_angle_beta   105.69986763
_cell_angle_gamma   105.69984241
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Zn11
_chemical_formula_sum   'Ce3 Zn11'
_cell_volume   259.19087524
_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
  Ce  Ce0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ce  Ce1  1  0.00000200  0.70558266  0.29441834  1.0
  Ce  Ce2  1  0.00000000  0.29441734  0.70558166  1.0
  Zn  Zn3  1  0.35719473  0.70063089  0.01375858  1.0
  Zn  Zn4  1  0.28541516  0.42643118  0.14439714  1.0
  Zn  Zn5  1  0.64280727  0.98624242  0.29936811  1.0
  Zn  Zn6  1  0.82056714  0.32056714  0.32056614  1.0
  Zn  Zn7  1  0.28541416  0.14439714  0.42643118  1.0
  Zn  Zn8  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn9  1  0.71458684  0.85560286  0.57356882  1.0
  Zn  Zn10  1  0.17943386  0.67943286  0.67943386  1.0
  Zn  Zn11  1  0.35719473  0.01375858  0.70063189  1.0
  Zn  Zn12  1  0.71458584  0.57356882  0.85560286  1.0
  Zn  Zn13  1  0.64280727  0.29936911  0.98624242  1.0
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