Cr3O8

Traditional Materials TRA

MP-ID: mp-1043013 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Cr3O8

MP-ID

mp-1043013

Elements

Sites

Density

3.1595

g/cm³

Volume

298.50

Å³

Cell a

5.8109

Cell b

5.8109

Cell c

10.2080

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.37	5.1040	100.0	(0,0,0,2)
17.62	5.0323	7.0	(1,0,-1,0)
19.67	4.5137	10.4	(1,-1,0,1)
19.67	4.5137	20.7	(1,0,-1,1)
24.85	3.5835	4.8	(1,0,-1,2)
30.77	2.9054	4.0	(2,-1,-1,0)
31.74	2.8188	5.4	(1,0,-1,3)
35.17	2.5520	1.3	(0,0,0,4)
35.55	2.5250	6.1	(2,-1,-1,2)
35.68	2.5162	1.6	(2,0,-2,0)
36.79	2.4431	6.2	(2,-2,0,1)
36.79	2.4431	12.3	(2,0,-2,1)
39.95	2.2568	18.5	(2,0,-2,2)
44.80	2.0231	26.4	(2,0,-2,3)
47.42	1.9174	2.8	(2,-1,-1,4)
48.10	1.8918	1.1	(1,0,-1,5)
48.70	1.8699	1.0	(3,-1,-2,1)
50.97	1.7917	9.4	(2,0,-2,4)
55.33	1.6603	1.7	(3,-1,-2,3)
58.19	1.5854	15.2	(2,0,-2,5)
64.10	1.4527	7.1	(4,-2,-2,0)
64.10	1.4527	3.5	(2,2,-4,0)
66.32	1.4094	3.4	(2,0,-2,6)
66.97	1.3972	6.8	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.32217

eV/atom

Energy/atom

-7.55334

eV/atom

Energy above Hull

0.3768

eV/atom

Uncorrected Energy

-6.5085

eV/atom

Volume/atom

13.57

Å³

c/a Ratio

1.7567

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0068

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

N/A

Solute Fraction

0.273

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

Binary Alloy

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaachizb aaacyigi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043013

Reference Citation

The crystal structure and related material properties of Cr3O8 were obtained from the Materials Project database (MP-ID: mp-1043013, 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_Cr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81084888
_cell_length_b   5.81084888
_cell_length_c   10.20799700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3O8
_chemical_formula_sum   'Cr6 O16'
_cell_volume   298.50408834
_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
  Cr  Cr0  1  0.66599900  0.83299900  0.25009000  1.0
  Cr  Cr1  1  0.83299900  0.16700100  0.75009000  1.0
  Cr  Cr2  1  0.16700100  0.33400100  0.25009000  1.0
  Cr  Cr3  1  0.83299900  0.66599900  0.75009000  1.0
  Cr  Cr4  1  0.33400100  0.16700100  0.75009000  1.0
  Cr  Cr5  1  0.16700100  0.83299900  0.25009000  1.0
  O  O6  1  0.85007200  0.14992800  0.15526000  1.0
  O  O7  1  0.70014300  0.85007200  0.65526000  1.0
  O  O8  1  0.14992800  0.29985700  0.65526000  1.0
  O  O9  1  0.85007200  0.70014300  0.15526000  1.0
  O  O10  1  0.29985700  0.14992800  0.15526000  1.0
  O  O11  1  0.14992800  0.85007200  0.65526000  1.0
  O  O12  1  0.51720800  0.48279200  0.84637100  1.0
  O  O13  1  0.03441600  0.51720800  0.34637100  1.0
  O  O14  1  0.48279200  0.96558400  0.34637100  1.0
  O  O15  1  0.51720800  0.03441600  0.84637100  1.0
  O  O16  1  0.00000000  0.00000000  0.34901200  1.0
  O  O17  1  0.00000000  0.00000000  0.84901200  1.0
  O  O18  1  0.33333300  0.66666700  0.15097100  1.0
  O  O19  1  0.96558400  0.48279200  0.84637100  1.0
  O  O20  1  0.48279200  0.51720800  0.34637100  1.0
  O  O21  1  0.66666700  0.33333300  0.65097100  1.0

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