Basic Information
Formula
Zn2Cr9O13
MP-ID
mp-1046037
Elements
3
Sites
24
Density
4.9848
g/cm³
Volume
268.75
ų
Cell a
3.0787
Å
Cell b
5.2371
Å
Cell c
16.9367
Å
α Angle
97.78
°
β Angle
92.89
°
γ Angle
95.53
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 10.57 | 8.3730 | 5.5 | (0,0,2) |
| 18.88 | 4.6992 | 4.0 | (0,1,-2) |
| 21.46 | 4.1402 | 11.0 | (0,1,2) |
| 25.10 | 3.5481 | 6.7 | (0,1,3) |
| 25.44 | 3.5018 | 4.9 | (0,1,-4) |
| 29.20 | 3.0581 | 6.4 | (1,0,0) |
| 29.30 | 3.0477 | 30.1 | (0,1,4) |
| 29.35 | 3.0431 | 7.6 | (1,0,-1) |
| 29.68 | 3.0100 | 25.0 | (0,1,-5) |
| 30.47 | 2.9340 | 1.3 | (1,0,-2) |
| 31.79 | 2.8148 | 3.3 | (1,0,2) |
| 32.44 | 2.7601 | 16.2 | (1,-1,0) |
| 32.47 | 2.7578 | 6.8 | (1,0,-3) |
| 32.79 | 2.7309 | 9.9 | (1,-1,1) |
| 32.98 | 2.7157 | 26.0 | (1,-1,-1) |
| 33.90 | 2.6443 | 96.8 | (0,1,5) |
| 34.02 | 2.6350 | 35.3 | (1,-1,2) |
| 34.30 | 2.6141 | 100.0 | (0,1,-6) |
| 34.33 | 2.6121 | 16.2 | (1,0,3) |
| 34.39 | 2.6079 | 14.9 | (1,-1,-2) |
| 34.41 | 2.6062 | 45.5 | (0,2,-1) |
| 34.77 | 2.5803 | 12.0 | (0,2,0) |
| 34.91 | 2.5700 | 14.3 | (0,2,-2) |
| 35.21 | 2.5488 | 16.2 | (1,0,-4) |
Energy Properties
Formation Energy/atom
-0.90317
eV/atom
Energy/atom
-7.30819
eV/atom
Energy above Hull
1.2470
eV/atom
Uncorrected Energy
-6.1864
eV/atom
Volume/atom
11.20
ų
c/a Ratio
5.5012
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4011
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.001490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.542
Element Family
Metalloid-Nonmetal
Solute Fraction
0.458
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9070
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5407
J/mol·K
Ω Parameter
7.8557
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.594%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8878
smaller = more stable mixing
VEC
5.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.869
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8256
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1046037
Reference Citation
The crystal structure and related material properties of Zn2Cr9O13 were obtained from the Materials Project database (MP-ID: mp-1046037, 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_Zn2Cr9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07874400
_cell_length_b 5.23711806
_cell_length_c 16.93665304
_cell_angle_alpha 97.77827258
_cell_angle_beta 92.88869306
_cell_angle_gamma 95.52669183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cr9O13
_chemical_formula_sum 'Zn2 Cr9 O13'
_cell_volume 268.75433333
_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
Zn Zn0 1 0.52095900 0.54474600 0.77431700 1.0
Zn Zn1 1 0.47904100 0.45525400 0.22568300 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.39032600 0.71983100 0.95821000 1.0
Cr Cr4 1 0.60967400 0.28016900 0.04179000 1.0
Cr Cr5 1 0.23561400 0.49449600 0.58403000 1.0
Cr Cr6 1 0.76438600 0.50550400 0.41597000 1.0
Cr Cr7 1 0.00516400 0.13093500 0.87802800 1.0
Cr Cr8 1 0.99483600 0.86906500 0.12197200 1.0
Cr Cr9 1 0.00331200 0.00456000 0.67034200 1.0
Cr Cr10 1 0.99668800 0.99544000 0.32965800 1.0
O O11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.98641700 0.29210900 0.77702500 1.0
O O13 1 0.01358300 0.70789100 0.22297500 1.0
O O14 1 0.56777700 0.36204400 0.92505400 1.0
O O15 1 0.43222300 0.63795600 0.07494600 1.0
O O16 1 0.45390000 0.87083300 0.85396600 1.0
O O17 1 0.54610000 0.12916700 0.14603400 1.0
O O18 1 0.46167900 0.74959900 0.68312100 1.0
O O19 1 0.53832100 0.25040100 0.31687900 1.0
O O20 1 0.52668500 0.18640100 0.61479400 1.0
O O21 1 0.47331500 0.81359900 0.38520600 1.0
O O22 1 0.96283800 0.76136300 0.52223900 1.0
O O23 1 0.03716200 0.23863700 0.47776100 1.0
