Basic Information
Formula
CaYb2Zn11
MP-ID
mp-3295412
Elements
3
Sites
14
Density
7.4862
g/cm³
Volume
245.25
ų
Cell a
4.3167
Å
Cell b
8.1187
Å
Cell c
8.1187
Å
α Angle
65.29
°
β Angle
74.58
°
γ Angle
74.58
°
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 |
|---|---|---|---|
| 12.19 | 7.2592 | 35.0 | (0,1,0) |
| 13.65 | 6.4866 | 26.2 | (0,1,1) |
| 21.70 | 4.0959 | 3.1 | (1,1,1) |
| 22.97 | 3.8720 | 6.0 | (1,1,0) |
| 24.53 | 3.6296 | 14.3 | (0,2,0) |
| 26.82 | 3.3247 | 14.2 | (1,2,1) |
| 29.23 | 3.0551 | 9.4 | (1,2,2) |
| 29.23 | 3.0551 | 9.4 | (1,-1,-1) |
| 34.41 | 2.6064 | 13.4 | (0,1,3) |
| 34.41 | 2.6064 | 13.4 | (0,3,1) |
| 35.84 | 2.5056 | 100.0 | (1,3,1) |
| 36.10 | 2.4878 | 12.4 | (0,3,2) |
| 36.13 | 2.4863 | 13.0 | (1,3,2) |
| 36.13 | 2.4863 | 13.0 | (1,-1,-2) |
| 37.16 | 2.4197 | 26.9 | (0,3,0) |
| 37.18 | 2.4184 | 48.8 | (1,2,-1) |
| 39.78 | 2.2660 | 18.0 | (1,0,3) |
| 39.78 | 2.2660 | 53.9 | (1,3,0) |
| 40.57 | 2.2238 | 19.6 | (1,3,3) |
| 40.57 | 2.2238 | 19.6 | (1,-2,-2) |
| 41.23 | 2.1897 | 5.5 | (0,2,-2) |
| 41.78 | 2.1622 | 21.9 | (0,3,3) |
| 41.85 | 2.1583 | 59.1 | (2,1,1) |
| 43.76 | 2.0688 | 3.2 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.33464
eV/atom
Energy/atom
-13.05704
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0570
eV/atom
Volume/atom
17.52
ų
c/a Ratio
1.8808
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
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 · 0.786
Element Family
N/A
Solute Fraction
0.214
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
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-3295412
Reference Citation
The crystal structure and related material properties of CaYb2Zn11 were obtained from the Materials Project database (MP-ID: mp-3295412, 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_CaYb2Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31667626
_cell_length_b 8.11867689
_cell_length_c 8.11867729
_cell_angle_alpha 65.28854545
_cell_angle_beta 74.58261554
_cell_angle_gamma 74.58261827
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb2Zn11
_chemical_formula_sum 'Ca1 Yb2 Zn11'
_cell_volume 245.24907739
_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
Yb Yb1 1 0.70280719 0.29719281 0.29719281 1.0
Yb Yb2 1 0.29719281 0.70280719 0.70280719 1.0
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.50000000 0.68516241 0.31483759 1.0
Zn Zn5 1 0.50000000 0.31483759 0.68516241 1.0
Zn Zn6 1 0.66598632 0.68912247 0.97890490 1.0
Zn Zn7 1 0.33401368 0.31087753 0.02109510 1.0
Zn Zn8 1 0.66598632 0.97890490 0.68912247 1.0
Zn Zn9 1 0.33401368 0.02109510 0.31087753 1.0
Zn Zn10 1 0.86566021 0.42445385 0.84422574 1.0
Zn Zn11 1 0.13433979 0.57554615 0.15577426 1.0
Zn Zn12 1 0.86566021 0.84422574 0.42445385 1.0
Zn Zn13 1 0.13433979 0.15577426 0.57554615 1.0
