Mn9Zn2O13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045871 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mn9Zn2O13

MP-ID

mp-1045871

Elements

Sites

Density

5.1728

g/cm³

Volume

267.49

Å³

Cell a

3.0499

Cell b

5.3176

Cell c

17.2786

α Angle

97.95

β Angle

90.37

γ Angle

105.25

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
10.35	8.5476	4.5	(0,0,2)
17.47	5.0760	1.2	(0,1,0)
18.99	4.6723	2.2	(0,1,-2)
20.78	4.2738	1.1	(0,0,4)
21.62	4.1103	2.0	(0,1,2)
25.13	3.5434	2.4	(0,1,3)
25.22	3.5316	5.0	(0,1,-4)
29.20	3.0579	25.4	(0,1,4)
29.30	3.0482	14.5	(0,1,-5)
30.41	2.9395	3.4	(1,0,0)
30.82	2.9010	4.6	(1,-1,0)
31.74	2.8189	7.9	(1,0,-2)
32.20	2.7801	9.6	(1,-1,2)
32.66	2.7422	18.3	(1,0,2)
32.99	2.7153	20.1	(1,-1,-2)
33.66	2.6623	97.3	(0,1,5)
33.67	2.6615	19.2	(1,0,-3)
33.77	2.6545	100.0	(0,1,-6)
34.13	2.6267	19.4	(1,-1,3)
34.97	2.5660	21.7	(1,0,3)
34.98	2.5652	49.8	(0,2,-1)
35.26	2.5457	20.6	(1,-1,-3)
35.37	2.5380	8.8	(0,2,0)
35.40	2.5355	8.6	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.88257

eV/atom

Energy/atom

-8.10345

eV/atom

Energy above Hull

0.1207

eV/atom

Uncorrected Energy

-7.1058

eV/atom

Volume/atom

11.15

Å³

c/a Ratio

5.6654

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.0135

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.153330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

17.1583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9330

smaller = more stable mixing

VEC

5.792

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnfh aaadaajw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045871

Reference Citation

The crystal structure and related material properties of Mn9Zn2O13 were obtained from the Materials Project database (MP-ID: mp-1045871, 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_Mn9Zn2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04985800
_cell_length_b   5.31755580
_cell_length_c   17.27855747
_cell_angle_alpha   97.95238308
_cell_angle_beta   90.36958788
_cell_angle_gamma   105.24837885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn9Zn2O13
_chemical_formula_sum   'Mn9 Zn2 O13'
_cell_volume   267.48570109
_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  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn1  1  0.64607800  0.29218100  0.04090400  1.0
  Mn  Mn2  1  0.35392200  0.70781900  0.95909600  1.0
  Mn  Mn3  1  0.75145600  0.49938200  0.41642100  1.0
  Mn  Mn4  1  0.24854400  0.50061800  0.58357900  1.0
  Mn  Mn5  1  0.94101100  0.87195800  0.12837200  1.0
  Mn  Mn6  1  0.05898900  0.12804200  0.87162800  1.0
  Mn  Mn7  1  0.99507000  0.98343200  0.32812100  1.0
  Mn  Mn8  1  0.00493000  0.01656800  0.67187900  1.0
  Zn  Zn9  1  0.22785000  0.43638300  0.22818000  1.0
  Zn  Zn10  1  0.77215000  0.56361700  0.77182000  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.85221500  0.70129200  0.22918100  1.0
  O  O13  1  0.14778500  0.29870800  0.77081900  1.0
  O  O14  1  0.29974700  0.59303900  0.06562400  1.0
  O  O15  1  0.70025300  0.40696100  0.93437600  1.0
  O  O16  1  0.58681000  0.17437400  0.14304500  1.0
  O  O17  1  0.41319000  0.82562600  0.85695500  1.0
  O  O18  1  0.62330800  0.25411800  0.31066000  1.0
  O  O19  1  0.37669200  0.74588200  0.68934000  1.0
  O  O20  1  0.39388700  0.78774600  0.39354300  1.0
  O  O21  1  0.60611300  0.21225400  0.60645700  1.0
  O  O22  1  0.13526900  0.25799700  0.46592200  1.0
  O  O23  1  0.86473100  0.74200300  0.53407800  1.0

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