Cr8O21
Traditional Materials TRAMP-ID: mp-689946 · Space group: P-1 (#2)
Basic Information
Formula
Cr8O21
MP-ID
mp-689946
Elements
2
Sites
29
Density
2.7942
g/cm³
Volume
446.87
ų
Cell a
5.4583
Å
Cell b
6.7484
Å
Cell c
12.8894
Å
α Angle
105.03
°
β Angle
87.48
°
γ Angle
102.92
°
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 |
|---|---|---|---|
| 7.10 | 12.4468 | 95.6 | (0,0,1) |
| 13.92 | 6.3608 | 100.0 | (0,1,-1) |
| 13.93 | 6.3579 | 22.1 | (0,1,0) |
| 14.23 | 6.2234 | 28.1 | (0,0,2) |
| 16.67 | 5.3196 | 2.4 | (1,0,0) |
| 17.20 | 5.1569 | 1.2 | (0,1,-2) |
| 18.04 | 4.9182 | 3.0 | (1,0,-1) |
| 18.23 | 4.8654 | 1.7 | (1,0,1) |
| 19.26 | 4.6090 | 43.4 | (1,-1,0) |
| 19.35 | 4.5882 | 20.4 | (1,-1,1) |
| 21.42 | 4.1489 | 11.1 | (0,0,3) |
| 21.69 | 4.0977 | 27.2 | (1,-1,-1) |
| 21.82 | 4.0738 | 11.3 | (1,0,-2) |
| 21.92 | 4.0542 | 4.3 | (1,-1,2) |
| 22.14 | 4.0142 | 86.8 | (1,0,2) |
| 22.39 | 3.9715 | 9.6 | (0,1,-3) |
| 22.41 | 3.9680 | 9.0 | (0,1,2) |
| 23.98 | 3.7112 | 8.8 | (1,1,-1) |
| 24.06 | 3.6992 | 21.9 | (1,1,0) |
| 25.98 | 3.4291 | 6.7 | (1,1,-2) |
| 26.20 | 3.4008 | 36.4 | (1,1,1) |
| 26.30 | 3.3886 | 1.1 | (1,-1,3) |
| 27.06 | 3.2955 | 23.3 | (1,0,-3) |
| 27.11 | 3.2888 | 2.5 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.36262
eV/atom
Energy/atom
-5.88330
eV/atom
Energy above Hull
2.0811
eV/atom
Uncorrected Energy
-4.8344
eV/atom
Volume/atom
15.41
ų
c/a Ratio
2.3614
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0039
μB
Mag. Ordering
FiM
Mag. Sites
26
Magnetization/Volume
0.026860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.724
Element Family
N/A
Solute Fraction
0.276
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.522
Family
Binary Alloy
Matrix Element
O · 0.724
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-689946
Reference Citation
The crystal structure and related material properties of Cr8O21 were obtained from the Materials Project database (MP-ID: mp-689946, 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_Cr8O21
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45830100
_cell_length_b 6.74839428
_cell_length_c 12.88939785
_cell_angle_alpha 105.03452940
_cell_angle_beta 87.48164884
_cell_angle_gamma 102.91755319
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr8O21
_chemical_formula_sum 'Cr8 O21'
_cell_volume 446.87234915
_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
Cr Cr0 1 0.73470100 0.67769200 0.52789900 1.0
Cr Cr1 1 0.85884900 0.71219100 0.07381400 1.0
Cr Cr2 1 0.65339000 0.61331600 0.74889600 1.0
Cr Cr3 1 0.30023500 0.86215200 0.90357100 1.0
Cr Cr4 1 0.69976500 0.13784800 0.09642900 1.0
Cr Cr5 1 0.14115100 0.28780900 0.92618600 1.0
Cr Cr6 1 0.34661000 0.38668400 0.25110400 1.0
Cr Cr7 1 0.26529900 0.32230800 0.47210100 1.0
O O8 1 0.90866200 0.04720300 0.05528900 1.0
O O9 1 0.63403400 0.91163800 0.21976700 1.0
O O10 1 0.37468000 0.29694000 0.38197000 1.0
O O11 1 0.83155300 0.41224300 0.07653500 1.0
O O12 1 0.02290900 0.45913000 0.42159200 1.0
O O13 1 0.36887400 0.48641500 0.80332700 1.0
O O14 1 0.84668600 0.39789700 0.82585000 1.0
O O15 1 0.18905000 0.03682700 0.58095100 1.0
O O16 1 0.15331400 0.60210300 0.17415000 1.0
O O17 1 0.76083200 0.86373800 0.74112600 1.0
O O18 1 0.62532000 0.70306000 0.61803000 1.0
O O19 1 0.50000000 0.50000000 0.50000000 1.0
O O20 1 0.43698200 0.18054900 0.02334800 1.0
O O21 1 0.63112600 0.51358500 0.19667300 1.0
O O22 1 0.81095000 0.96317300 0.41904900 1.0
O O23 1 0.23916800 0.13626200 0.25887400 1.0
O O24 1 0.16844700 0.58775700 0.92346500 1.0
O O25 1 0.97709100 0.54087000 0.57840800 1.0
O O26 1 0.36596600 0.08836200 0.78023300 1.0
O O27 1 0.56301800 0.81945100 0.97665200 1.0
O O28 1 0.09133800 0.95279700 0.94471100 1.0
