Basic Information
Formula
NaCr6O11
MP-ID
mp-891774
Elements
3
Sites
36
Density
4.4436
g/cm³
Volume
381.88
ų
Cell a
5.8242
Å
Cell b
5.8242
Å
Cell c
12.9997
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
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.62 | 6.4999 | 32.9 | (0,0,0,2) |
| 17.58 | 5.0439 | 4.2 | (1,0,-1,0) |
| 18.87 | 4.7023 | 21.8 | (1,0,-1,1) |
| 22.31 | 3.9848 | 33.7 | (1,0,-1,2) |
| 27.13 | 3.2868 | 10.5 | (1,0,-1,3) |
| 27.44 | 3.2499 | 18.9 | (0,0,0,4) |
| 30.70 | 2.9121 | 29.3 | (2,-1,-1,0) |
| 32.78 | 2.7319 | 100.0 | (1,0,-1,4) |
| 33.73 | 2.6576 | 71.1 | (2,-1,-1,2) |
| 35.60 | 2.5219 | 27.5 | (2,0,-2,0) |
| 36.29 | 2.4758 | 3.9 | (2,0,-2,1) |
| 38.28 | 2.3512 | 59.5 | (2,0,-2,2) |
| 38.97 | 2.3110 | 1.6 | (1,0,-1,5) |
| 41.43 | 2.1797 | 27.8 | (2,0,-2,3) |
| 41.64 | 2.1688 | 14.4 | (2,-1,-1,4) |
| 45.53 | 1.9924 | 1.4 | (2,0,-2,4) |
| 45.57 | 1.9907 | 4.1 | (1,0,-1,6) |
| 48.25 | 1.8862 | 4.9 | (3,-1,-2,1) |
| 49.85 | 1.8293 | 2.2 | (3,-1,-2,2) |
| 50.41 | 1.8102 | 2.1 | (2,0,-2,5) |
| 52.44 | 1.7450 | 2.1 | (3,-1,-2,3) |
| 52.51 | 1.7427 | 1.6 | (1,0,-1,7) |
| 52.65 | 1.7383 | 1.5 | (2,-1,-1,6) |
| 54.58 | 1.6813 | 4.9 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-2.14698
eV/atom
Energy/atom
-8.46296
eV/atom
Energy above Hull
0.0671
eV/atom
Uncorrected Energy
-7.3768
eV/atom
Volume/atom
10.61
ų
c/a Ratio
2.2320
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
29.9969
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.078550
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.611
Element Family
N/A
Solute Fraction
0.389
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
O-rich Multi-Component
Matrix Element
O · 0.611
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-891774
Reference Citation
The crystal structure and related material properties of NaCr6O11 were obtained from the Materials Project database (MP-ID: mp-891774, 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_NaCr6O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82414789
_cell_length_b 5.82414789
_cell_length_c 12.99973200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCr6O11
_chemical_formula_sum 'Na2 Cr12 O22'
_cell_volume 381.88255989
_cell_formula_units_Z 2
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
Na Na0 1 0.33333300 0.66666700 0.25000000 1.0
Na Na1 1 0.66666700 0.33333300 0.75000000 1.0
Cr Cr2 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.33333300 0.66666700 0.75000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.14581600 1.0
Cr Cr5 1 0.00000000 0.00000000 0.35418400 1.0
Cr Cr6 1 0.00000000 0.00000000 0.64581600 1.0
Cr Cr7 1 0.00000000 0.00000000 0.85418400 1.0
Cr Cr8 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr11 1 0.66666700 0.33333300 0.25000000 1.0
Cr Cr12 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
O O14 1 0.15431100 0.84568900 0.75000000 1.0
O O15 1 0.17550500 0.82449500 0.42237700 1.0
O O16 1 0.17550500 0.82449500 0.07762300 1.0
O O17 1 0.33333300 0.66666700 0.91310100 1.0
O O18 1 0.33333300 0.66666700 0.58689900 1.0
O O19 1 0.15431100 0.30862200 0.75000000 1.0
O O20 1 0.17550500 0.35101000 0.42237700 1.0
O O21 1 0.17550500 0.35101000 0.07762300 1.0
O O22 1 0.30862200 0.15431100 0.25000000 1.0
O O23 1 0.64899000 0.82449500 0.07762300 1.0
O O24 1 0.64899000 0.82449500 0.42237700 1.0
O O25 1 0.35101000 0.17550500 0.92237700 1.0
O O26 1 0.35101000 0.17550500 0.57762300 1.0
O O27 1 0.69137800 0.84568900 0.75000000 1.0
O O28 1 0.84568900 0.69137800 0.25000000 1.0
O O29 1 0.66666700 0.33333300 0.08689900 1.0
O O30 1 0.82449500 0.64899000 0.57762300 1.0
O O31 1 0.66666700 0.33333300 0.41310100 1.0
O O32 1 0.82449500 0.64899000 0.92237700 1.0
O O33 1 0.82449500 0.17550500 0.57762300 1.0
O O34 1 0.82449500 0.17550500 0.92237700 1.0
O O35 1 0.84568900 0.15431100 0.25000000 1.0
