Basic Information
Formula
CaCe2Zn11
MP-ID
mp-3293836
Elements
3
Sites
14
Density
6.6574
g/cm³
Volume
259.36
ų
Cell a
4.4519
Å
Cell b
8.2169
Å
Cell c
8.2169
Å
α Angle
65.72
°
β Angle
74.28
°
γ Angle
74.28
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.02 | 7.3653 | 21.2 | (0,1,0) |
| 13.55 | 6.5334 | 12.3 | (0,1,1) |
| 21.08 | 4.2141 | 3.1 | (1,0,0) |
| 22.32 | 3.9831 | 2.3 | (1,1,0) |
| 24.17 | 3.6827 | 8.6 | (0,2,0) |
| 26.20 | 3.4009 | 8.8 | (1,0,-1) |
| 27.30 | 3.2667 | 1.4 | (0,2,2) |
| 28.67 | 3.1134 | 13.2 | (1,-1,-1) |
| 34.02 | 2.6351 | 13.7 | (0,3,1) |
| 34.02 | 2.6351 | 13.7 | (0,1,3) |
| 35.16 | 2.5526 | 100.0 | (1,0,-2) |
| 35.54 | 2.5259 | 19.9 | (1,-1,-2) |
| 35.54 | 2.5259 | 6.6 | (1,2,3) |
| 35.81 | 2.5079 | 5.8 | (0,3,2) |
| 35.81 | 2.5079 | 5.8 | (0,2,3) |
| 36.34 | 2.4720 | 37.7 | (1,2,-1) |
| 36.60 | 2.4551 | 25.0 | (0,3,0) |
| 38.96 | 2.3120 | 60.5 | (1,1,-2) |
| 40.01 | 2.2538 | 13.1 | (1,-2,-2) |
| 40.01 | 2.2538 | 13.1 | (1,3,3) |
| 40.46 | 2.2292 | 4.9 | (0,2,-2) |
| 40.53 | 2.2260 | 59.9 | (2,1,1) |
| 41.46 | 2.1778 | 22.6 | (0,3,3) |
| 42.42 | 2.1308 | 2.1 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.31327
eV/atom
Energy/atom
-12.22300
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2230
eV/atom
Volume/atom
18.53
ų
c/a Ratio
1.8457
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1464
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.008280
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.786
Element Family
N/A
Solute Fraction
0.214
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.842
Family
Zn-based Alloy
Matrix Element
Zn · 0.786
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293836
Reference Citation
The crystal structure and related material properties of CaCe2Zn11 were obtained from the Materials Project database (MP-ID: mp-3293836, 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
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Raw CIF Data
# generated using pymatgen
data_CaCe2Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45193442
_cell_length_b 8.21691200
_cell_length_c 8.21691142
_cell_angle_alpha 65.71980298
_cell_angle_beta 74.28213063
_cell_angle_gamma 74.28213201
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCe2Zn11
_chemical_formula_sum 'Ca1 Ce2 Zn11'
_cell_volume 259.35622883
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.70290763 0.29709237 0.29709237 1.0
Ce Ce2 1 0.29709237 0.70290763 0.70290763 1.0
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.50000000 0.31599696 0.68400304 1.0
Zn Zn5 1 0.50000000 0.68400304 0.31599696 1.0
Zn Zn6 1 0.65912506 0.98310517 0.69864570 1.0
Zn Zn7 1 0.34087494 0.01689483 0.30135430 1.0
Zn Zn8 1 0.65912506 0.69864570 0.98310517 1.0
Zn Zn9 1 0.34087494 0.30135430 0.01689483 1.0
Zn Zn10 1 0.86387149 0.85388058 0.41837944 1.0
Zn Zn11 1 0.13612851 0.14611942 0.58162056 1.0
Zn Zn12 1 0.86387149 0.41837944 0.85388058 1.0
Zn Zn13 1 0.13612851 0.58162056 0.14611942 1.0
