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Co21O40

传统材料 TRA

MP-ID: mp-850026 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula
Co21O40
MP-ID
mp-850026
Elements
2
Sites
61
Density
4.8343
g/cm³
Volume
644.93
ų
Cell a
9.8296
Å
Cell b
9.8296
Å
Cell c
9.8296
Å
α Angle
99.53
°
β Angle
99.53
°
γ Angle
131.98
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
tI
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)
2θd (Å)Ihkl
9.85 8.9791 1.6 (0,0,1)
13.08 6.7683 1.7 (1,0,0)
19.17 4.6306 100.0 (1,0,1)
37.14 2.4206 31.0 (1,0,3)
37.25 2.4136 15.6 (2,1,0)
38.90 2.3153 13.5 (2,0,2)
45.16 2.0078 33.0 (2,-2,4)
45.35 1.9998 16.4 (2,2,-2)
49.48 1.8421 3.3 (2,-1,4)
49.57 1.8390 6.6 (2,1,2)
59.85 1.5454 12.2 (2,-1,5)
59.93 1.5435 1.7 (3,0,3)
60.08 1.5399 6.0 (3,2,-1)
65.78 1.4197 9.8 (2,-2,6)
65.93 1.4169 19.6 (4,0,2)
69.22 1.3574 4.5 (1,0,6)
69.29 1.3561 4.5 (3,0,4)
69.43 1.3537 4.4 (3,2,1)
78.10 1.2237 3.3 (2,1,5)
78.24 1.2219 1.6 (4,1,2)
79.13 1.2103 4.9 (2,0,6)
79.41 1.2068 2.5 (4,2,0)
83.51 1.1577 7.6 (4,0,4)
86.56 1.1245 3.0 (3,-2,7)
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Energy Properties

Formation Energy/atom
-1.04960
eV/atom
Energy/atom
-6.74993
eV/atom
Energy above Hull
0.0487
eV/atom
Uncorrected Energy
-5.7355
eV/atom
Volume/atom
10.57
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
21.0003
μB
Mag. Ordering
FM
Mag. Sites
19
Magnetization/Volume
0.032560
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.656
Element Family
N/A
Solute Fraction
0.344
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Binary Alloy
Matrix Element
O · 0.656

Related Tasks

Related computation task IDs (2)
aaabztms aaaedhiw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850026
Reference Citation

The crystal structure and related material properties of Co21O40 were obtained from the Materials Project database (MP-ID: mp-850026, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Co21O40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82959486
_cell_length_b   9.82959486
_cell_length_c   9.82959486
_cell_angle_alpha   99.53013199
_cell_angle_beta   99.53013199
_cell_angle_gamma   131.97971442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co21O40
_chemical_formula_sum   'Co21 O40'
_cell_volume   644.93305436
_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
  Co  Co0  1  0.07590600  0.22693900  0.55334400  1.0
  Co  Co1  1  0.17735800  0.52644000  0.45343000  1.0
  Co  Co2  1  0.07301000  0.72392800  0.54657000  1.0
  Co  Co3  1  0.47356000  0.92699000  0.65091800  1.0
  Co  Co4  1  0.97041100  0.91970700  0.64505400  1.0
  Co  Co5  1  0.27458100  0.32702200  0.85192200  1.0
  Co  Co6  1  0.87085700  0.12508600  0.74955100  1.0
  Co  Co7  1  0.87491400  0.62446500  0.74577100  1.0
  Co  Co8  1  0.67464400  0.02958900  0.94929600  1.0
  Co  Co9  1  0.57734100  0.72541900  0.05244100  1.0
  Co  Co10  1  0.77306100  0.32640400  0.84896700  1.0
  Co  Co11  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co12  1  0.47510000  0.42265900  0.14807800  1.0
  Co  Co13  1  0.67297800  0.52490000  0.94755900  1.0
  Co  Co14  1  0.08029300  0.72534700  0.05070400  1.0
  Co  Co15  1  0.47743800  0.92409400  0.15103300  1.0
  Co  Co16  1  0.37553500  0.12130600  0.25044900  1.0
  Co  Co17  1  0.87869400  0.12914300  0.25422900  1.0
  Co  Co18  1  0.27465300  0.32535600  0.35494600  1.0
  Co  Co19  1  0.27607200  0.82264200  0.34908200  1.0
  Co  Co20  1  0.67359600  0.52256200  0.44665600  1.0
  O  O21  1  0.94843300  0.27980000  0.44716800  1.0
  O  O22  1  0.30111400  0.45618300  0.53641100  1.0
  O  O23  1  0.40617400  0.77285300  0.45986400  1.0
  O  O24  1  0.31298900  0.94631100  0.54013600  1.0
  O  O25  1  0.62755700  0.90203200  0.75799300  1.0
  O  O26  1  0.91977200  0.76470300  0.46358900  1.0
  O  O27  1  0.85325900  0.99836200  0.57047900  1.0
  O  O28  1  0.20586200  0.17416200  0.65991400  1.0
  O  O29  1  0.65215000  0.40199200  0.76909600  1.0
  O  O30  1  0.22714700  0.68701100  0.63332200  1.0
  O  O31  1  0.83263200  0.50126600  0.55283200  1.0
  O  O32  1  0.11694600  0.34785000  0.74984100  1.0
  O  O33  1  0.52028900  0.56621900  0.86745800  1.0
  O  O34  1  0.09796800  0.85596100  0.72552500  1.0
  O  O35  1  0.74440600  0.67800800  0.63816900  1.0
  O  O36  1  0.54381700  0.08022800  0.84493100  1.0
  O  O37  1  0.45405200  0.79413800  0.96830000  1.0
  O  O38  1  0.02390400  0.07876400  0.83791500  1.0
  O  O39  1  0.43378100  0.30123900  0.95407000  1.0
  O  O40  1  0.72020000  0.16736800  0.66863400  1.0
  O  O41  1  0.34716800  0.47971100  0.04593000  1.0
  O  O42  1  0.00163800  0.57211700  0.85489700  1.0
  O  O43  1  0.63289600  0.88305400  0.23090400  1.0
  O  O44  1  0.92123600  0.75915100  0.94514000  1.0
  O  O45  1  0.32199200  0.96016000  0.06639700  1.0
  O  O46  1  0.89376300  0.25559400  0.93360300  1.0
  O  O47  1  0.81401100  0.97609600  0.05486000  1.0
  O  O48  1  0.24084900  0.18598900  0.16208500  1.0
  O  O49  1  0.59800800  0.36710400  0.25015900  1.0
  O  O50  1  0.82583800  0.48575300  0.03170000  1.0
  O  O51  1  0.51424700  0.54594800  0.34008600  1.0
  O  O52  1  0.23529700  0.69888600  0.15506900  1.0
  O  O53  1  0.13043600  0.37244300  0.27447500  1.0
  O  O54  1  0.69876100  0.65283200  0.13254200  1.0
  O  O55  1  0.49873400  0.05156700  0.33136600  1.0
  O  O56  1  0.14403900  0.86956400  0.24200700  1.0
  O  O57  1  0.42788300  0.28278000  0.42952100  1.0
  O  O58  1  0.71722000  0.14674100  0.14510300  1.0
  O  O59  1  0.03984000  0.10623700  0.36183100  1.0
  O  O60  1  0.05368900  0.59382600  0.36667800  1.0
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