Ca2Mn9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045861 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca2Mn9O13

MP-ID

mp-1045861

Elements

Sites

Density

4.6541

g/cm³

Volume

279.22

Å³

Cell a

5.4381

Cell b

5.4381

Cell c

17.1798

α Angle

81.35

β Angle

81.35

γ Angle

33.81

Space Group

C2/m

Point Group

2/m

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
5.21	16.9662	2.9	(0,0,1)
10.43	8.4831	66.8	(0,0,2)
15.67	5.6554	2.9	(0,0,3)
17.26	5.1384	1.1	(1,1,0)
18.73	4.7374	1.3	(1,1,2)
20.94	4.2416	1.4	(0,0,4)
25.03	3.5571	1.3	(1,1,4)
29.17	3.0615	23.0	(1,1,5)
29.34	3.0446	32.4	(1,1,-4)
29.55	3.0231	11.4	(1,0,0)
29.78	3.0003	1.7	(1,0,1)
30.27	2.9527	4.2	(1,0,-1)
30.94	2.8902	20.6	(1,0,2)
31.88	2.8069	33.2	(1,0,-2)
32.94	2.7189	31.5	(1,0,3)
33.69	2.6603	81.5	(1,1,6)
33.87	2.6467	72.0	(1,1,-5)
34.27	2.6163	42.9	(1,0,-3)
34.48	2.6015	41.4	(2,2,1)
34.86	2.5737	9.4	(2,2,2)
34.92	2.5692	11.8	(2,2,0)
35.66	2.5174	18.5	(1,0,4)
36.05	2.4912	1.1	(2,2,3)
36.17	2.4831	1.9	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.20448

eV/atom

Energy/atom

-8.48751

eV/atom

Energy above Hull

0.0704

eV/atom

Uncorrected Energy

-7.4899

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

3.1592

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.0303

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.146950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

7.4772

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0019

smaller = more stable mixing

VEC

4.958

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (3)

aaachnfe aaaczxqm aaadrvov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045861

Reference Citation

The crystal structure and related material properties of Ca2Mn9O13 were obtained from the Materials Project database (MP-ID: mp-1045861, 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_Ca2Mn9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43810899
_cell_length_b   5.43810899
_cell_length_c   17.17977876
_cell_angle_alpha   81.35035052
_cell_angle_beta   81.35035052
_cell_angle_gamma   33.81424450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mn9O13
_chemical_formula_sum   'Ca2 Mn9 O13'
_cell_volume   279.22076440
_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
  Ca  Ca0  1  0.77093600  0.77093600  0.23047700  1.0
  Ca  Ca1  1  0.22906400  0.22906400  0.76952300  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.34709100  0.34709100  0.04005900  1.0
  Mn  Mn4  1  0.65290900  0.65290900  0.95994100  1.0
  Mn  Mn5  1  0.24160500  0.24160500  0.41967300  1.0
  Mn  Mn6  1  0.75839500  0.75839500  0.58032700  1.0
  Mn  Mn7  1  0.05322400  0.05322400  0.12303700  1.0
  Mn  Mn8  1  0.94677600  0.94677600  0.87696300  1.0
  Mn  Mn9  1  0.00030300  0.00030300  0.33255900  1.0
  Mn  Mn10  1  0.99969700  0.99969700  0.66744100  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.11556000  0.11556000  0.22650300  1.0
  O  O13  1  0.88444000  0.88444000  0.77349700  1.0
  O  O14  1  0.69915700  0.69915700  0.06729400  1.0
  O  O15  1  0.30084300  0.30084300  0.93270600  1.0
  O  O16  1  0.40741200  0.40741200  0.14100700  1.0
  O  O17  1  0.59258800  0.59258800  0.85899300  1.0
  O  O18  1  0.36128800  0.36128800  0.32093700  1.0
  O  O19  1  0.63871200  0.63871200  0.67906300  1.0
  O  O20  1  0.61634500  0.61634500  0.38639300  1.0
  O  O21  1  0.38365500  0.38365500  0.61360700  1.0
  O  O22  1  0.85830600  0.85830600  0.46933200  1.0
  O  O23  1  0.14169400  0.14169400  0.53066800  1.0

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