Li5Mn3(NiO5)2

高熵材料 HEA

MP-ID: mp-886355 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Mn3(NiO5)2

MP-ID

mp-886355

Elements

Sites

Density

4.3075

g/cm³

Volume

183.85

Å³

Cell a

5.0456

Cell b

5.1451

Cell c

7.8609

α Angle

107.35

β Angle

102.97

γ Angle

99.46

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.33	7.1797	91.3	(0,0,1)
18.44	4.8123	39.0	(0,1,-1)
18.63	4.7623	97.6	(1,0,0)
19.14	4.6374	79.8	(1,0,-1)
22.90	3.8828	38.2	(1,-1,0)
25.34	3.5144	1.6	(0,1,-2)
25.82	3.4501	62.0	(0,1,1)
27.08	3.2926	6.0	(1,1,-1)
29.66	3.0117	26.4	(1,1,0)
30.04	2.9744	11.5	(1,1,-2)
33.17	2.7009	10.0	(1,-1,2)
34.84	2.5754	20.0	(1,-1,-2)
35.38	2.5371	15.3	(0,2,-1)
35.42	2.5345	9.6	(1,0,2)
35.64	2.5194	38.3	(0,1,-3)
36.13	2.4862	10.0	(2,0,-1)
37.37	2.4061	1.9	(0,2,-2)
37.58	2.3933	8.9	(0,0,3)
37.85	2.3772	6.6	(1,-2,0)
38.45	2.3410	10.6	(2,-1,-1)
38.84	2.3187	100.0	(2,0,-2)
41.05	2.1985	19.1	(1,-2,2)
41.34	2.1842	1.6	(2,-1,1)
43.07	2.1000	5.3	(1,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

1.09677

eV/atom

Energy/atom

-3.80675

eV/atom

Energy above Hull

3.0804

eV/atom

Uncorrected Energy

-2.9590

eV/atom

Volume/atom

9.19

Å³

c/a Ratio

1.5580

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0048

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.065300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.9819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0850

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabylgf aaabzhsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886355

Reference Citation

The crystal structure and related material properties of Li5Mn3(NiO5)2 were obtained from the Materials Project database (MP-ID: mp-886355, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li5Mn3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04554900
_cell_length_b   5.14504961
_cell_length_c   7.86087230
_cell_angle_alpha   107.34734110
_cell_angle_beta   102.97296327
_cell_angle_gamma   99.46297762
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn3(NiO5)2
_chemical_formula_sum   'Li5 Mn3 Ni2 O10'
_cell_volume   183.84688376
_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
  Li  Li0  1  0.34877400  0.08448100  0.42435800  1.0
  Li  Li1  1  0.86219600  0.75123200  0.76463700  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.13780400  0.24876800  0.23536300  1.0
  Li  Li4  1  0.65122600  0.91551900  0.57564200  1.0
  Mn  Mn5  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.90212700  0.10909200  0.89424900  1.0
  Mn  Mn7  1  0.09787300  0.89090800  0.10575100  1.0
  Ni  Ni8  1  0.73246300  0.32057000  0.68359100  1.0
  Ni  Ni9  1  0.26753700  0.67943000  0.31640900  1.0
  O  O10  1  0.29508100  0.36807000  0.87189100  1.0
  O  O11  1  0.45017100  0.82706200  0.95583900  1.0
  O  O12  1  0.03921500  0.20410500  0.55149200  1.0
  O  O13  1  0.79942600  0.02341100  0.21828200  1.0
  O  O14  1  0.12686100  0.55919200  0.67339900  1.0
  O  O15  1  0.87313900  0.44080800  0.32660100  1.0
  O  O16  1  0.20057400  0.97658900  0.78171800  1.0
  O  O17  1  0.96078500  0.79589500  0.44850800  1.0
  O  O18  1  0.54982900  0.17293800  0.04416100  1.0
  O  O19  1  0.70491900  0.63193000  0.12810900  1.0

Get direct link