Mn3Nb2Co3O16

高熵材料 HEA

MP-ID: mp-850531 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Nb2Co3O16

MP-ID

mp-850531

Elements

Sites

Density

4.8502

g/cm³

Volume

268.22

Å³

Cell a

5.7579

Cell b

5.7579

Cell c

9.3260

α Angle

89.13

β Angle

89.13

γ Angle

60.18

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
17.76	4.9955	5.1	(1,0,-1,0)
17.81	4.9811	4.0	(1,1,-2,0)
19.04	4.6623	92.0	(0,0,0,2)
20.06	4.4258	53.1	(1,1,-2,1)
20.09	4.4195	100.0	(1,0,-1,1)
20.24	4.3874	98.8	(1,0,-1,-1)
20.36	4.3619	51.2	(1,1,-2,-1)
25.95	3.4340	16.0	(1,1,-2,2)
26.03	3.4234	32.2	(1,0,-1,2)
26.26	3.3936	35.7	(1,0,-1,-2)
26.41	3.3745	16.8	(1,1,-2,-2)
30.98	2.8869	2.6	(1,-1,0,0)
31.07	2.8786	5.6	(2,1,-3,0)
33.72	2.6579	19.5	(1,1,-2,3)
33.83	2.6495	40.8	(1,0,-1,3)
34.11	2.6287	37.4	(1,0,-1,-3)
34.27	2.6165	18.6	(1,1,-2,-3)
35.96	2.4977	26.5	(2,0,-2,0)
36.06	2.4906	13.8	(2,2,-4,0)
36.43	2.4661	46.8	(2,1,-3,2)
36.61	2.4545	48.5	(1,-1,0,2)
36.95	2.4329	48.5	(2,1,-3,-2)
37.18	2.4180	42.5	(2,0,-2,1)
37.20	2.4168	24.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.88609

eV/atom

Energy/atom

-8.06343

eV/atom

Energy above Hull

0.0726

eV/atom

Uncorrected Energy

-7.1922

eV/atom

Volume/atom

11.18

Å³

c/a Ratio

1.6197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

3.0254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.452%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8313

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwvrn aaaefrtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850531

Reference Citation

The crystal structure and related material properties of Mn3Nb2Co3O16 were obtained from the Materials Project database (MP-ID: mp-850531, 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_Mn3Nb2Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75788938
_cell_length_b   5.75788938
_cell_length_c   9.32594657
_cell_angle_alpha   89.13290586
_cell_angle_beta   89.13290586
_cell_angle_gamma   60.18333801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Nb2Co3O16
_chemical_formula_sum   'Mn3 Nb2 Co3 O16'
_cell_volume   268.21503639
_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
  Mn  Mn0  1  0.17030600  0.17030600  0.21475600  1.0
  Mn  Mn1  1  0.33603600  0.83601700  0.71564800  1.0
  Mn  Mn2  1  0.83601700  0.33603600  0.71564800  1.0
  Nb  Nb3  1  0.34182100  0.34182100  0.49683700  1.0
  Nb  Nb4  1  0.67532200  0.67532200  0.99895500  1.0
  Co  Co5  1  0.16810400  0.66622300  0.21510600  1.0
  Co  Co6  1  0.66622300  0.16810400  0.21510600  1.0
  Co  Co7  1  0.83284000  0.83284000  0.71324000  1.0
  O  O8  1  0.16291300  0.67535400  0.59948400  1.0
  O  O9  1  0.48225000  0.48225000  0.32913900  1.0
  O  O10  1  0.34000500  0.34000500  0.11245500  1.0
  O  O11  1  0.99635700  0.99635700  0.30921500  1.0
  O  O12  1  0.00009500  0.00009500  0.81394000  1.0
  O  O13  1  0.67535400  0.16291300  0.59948400  1.0
  O  O14  1  0.03511500  0.48725400  0.33085800  1.0
  O  O15  1  0.48725400  0.03511500  0.33085800  1.0
  O  O16  1  0.83860600  0.83860600  0.10241800  1.0
  O  O17  1  0.16716800  0.16716800  0.59744100  1.0
  O  O18  1  0.51703100  0.96599500  0.83191800  1.0
  O  O19  1  0.96599500  0.51703100  0.83191800  1.0
  O  O20  1  0.66876200  0.66876200  0.60894100  1.0
  O  O21  1  0.33035100  0.83852900  0.09999500  1.0
  O  O22  1  0.51798100  0.51798100  0.83298400  1.0
  O  O23  1  0.83852900  0.33035100  0.09999500  1.0

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