La14Mn13O42

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867658 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

La14Mn13O42

MP-ID

mp-867658

Elements

Sites

Density

6.4477

g/cm³

Volume

857.83

Å³

Cell a

9.6809

Cell b

9.6809

Cell c

9.6809

α Angle

100.24

β Angle

100.24

γ Angle

100.24

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
22.56	3.9420	38.4	(2,1,-1)
23.16	3.8408	1.5	(2,0,1)
28.80	3.1005	1.5	(2,2,-1)
31.26	2.8613	1.2	(3,1,-1)
31.87	2.8079	99.3	(3,-1,-2)
32.35	2.7673	100.0	(3,1,0)
37.80	2.3802	3.6	(3,2,-2)
39.40	2.2870	28.4	(4,0,-2)
40.20	2.2435	10.0	(2,2,2)
46.05	1.9710	60.0	(4,2,-2)
51.54	1.7733	8.8	(5,0,-3)
51.54	1.7733	1.8	(3,3,-4)
52.19	1.7527	5.8	(4,-1,3)
52.19	1.7527	1.2	(4,3,-1)
56.79	1.6211	23.8	(5,-1,-4)
57.09	1.6132	6.5	(5,-3,2)
57.09	1.6132	33.2	(5,2,-3)
58.00	1.5901	17.0	(4,3,1)
66.61	1.4039	10.5	(6,-2,-4)
66.61	1.4039	5.3	(4,2,-6)
67.72	1.3837	16.3	(6,2,0)
71.31	1.3226	2.6	(7,-2,-3)
71.85	1.3140	4.8	(6,3,-3)
72.92	1.2973	1.4	(5,3,2)

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Energy Properties

Formation Energy/atom

-2.99119

eV/atom

Energy/atom

-8.73067

eV/atom

Energy above Hull

0.1863

eV/atom

Uncorrected Energy

-7.9982

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9403

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8176

J/mol·K

Ω Parameter

4.2966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0458

smaller = more stable mixing

VEC

4.362

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.022

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

O-rich Multi-Component

Matrix Element

O · 0.609

Related Tasks

Related computation task IDs (1)

aaaedwxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867658

Reference Citation

The crystal structure and related material properties of La14Mn13O42 were obtained from the Materials Project database (MP-ID: mp-867658, 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…

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Raw CIF Data

# generated using pymatgen
data_La14Mn13O42
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68085979
_cell_length_b   9.68085979
_cell_length_c   9.68085954
_cell_angle_alpha   100.23966913
_cell_angle_beta   100.23966913
_cell_angle_gamma   100.23967795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La14Mn13O42
_chemical_formula_sum   'La14 Mn13 O42'
_cell_volume   857.83037870
_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
  La  La0  1  0.32072300  0.03683800  0.89344600  1.0
  La  La1  1  0.67927700  0.96316200  0.10655400  1.0
  La  La2  1  0.03683800  0.89344600  0.32072300  1.0
  La  La3  1  0.10655400  0.67927700  0.96316200  1.0
  La  La4  1  0.46746400  0.60545200  0.19318800  1.0
  La  La5  1  0.73130700  0.73130700  0.73130700  1.0
  La  La6  1  0.39454800  0.80681200  0.53253600  1.0
  La  La7  1  0.89344600  0.32072300  0.03683800  1.0
  La  La8  1  0.53253600  0.39454800  0.80681200  1.0
  La  La9  1  0.80681200  0.53253600  0.39454800  1.0
  La  La10  1  0.19318800  0.46746400  0.60545200  1.0
  La  La11  1  0.26869300  0.26869300  0.26869300  1.0
  La  La12  1  0.60545200  0.19318800  0.46746400  1.0
  La  La13  1  0.96316200  0.10655400  0.67927700  1.0
  Mn  Mn14  1  0.64285500  0.07105200  0.78654000  1.0
  Mn  Mn15  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn16  1  0.71492200  0.86066400  0.42821100  1.0
  Mn  Mn17  1  0.78654000  0.64285500  0.07105200  1.0
  Mn  Mn18  1  0.42821100  0.71492200  0.86066400  1.0
  Mn  Mn19  1  0.35714500  0.92894800  0.21346000  1.0
  Mn  Mn20  1  0.07105200  0.78654000  0.64285500  1.0
  Mn  Mn21  1  0.13933600  0.57178900  0.28507800  1.0
  Mn  Mn22  1  0.21346000  0.35714500  0.92894800  1.0
  Mn  Mn23  1  0.86066400  0.42821100  0.71492200  1.0
  Mn  Mn24  1  0.92894800  0.21346000  0.35714500  1.0
  Mn  Mn25  1  0.57178900  0.28507800  0.13933600  1.0
  Mn  Mn26  1  0.28507800  0.13933600  0.57178900  1.0
  O  O27  1  0.80319300  0.02907800  0.92323500  1.0
  O  O28  1  0.02907800  0.92323500  0.80319300  1.0
  O  O29  1  0.19680700  0.97092200  0.07676500  1.0
  O  O30  1  0.78819400  0.05517900  0.40460800  1.0
  O  O31  1  0.50827700  0.91282200  0.83562200  1.0
  O  O32  1  0.92323500  0.80319300  0.02907800  1.0
  O  O33  1  0.74408100  0.78132300  0.23165500  1.0
  O  O34  1  0.31249200  0.06502400  0.37436400  1.0
  O  O35  1  0.83562200  0.50827700  0.91282200  1.0
  O  O36  1  0.40460800  0.78819400  0.05517900  1.0
  O  O37  1  0.68750800  0.93497600  0.62563600  1.0
  O  O38  1  0.65251200  0.48379900  0.12001200  1.0
  O  O39  1  0.21867700  0.76834500  0.25591900  1.0
  O  O40  1  0.62563600  0.68750800  0.93497600  1.0
  O  O41  1  0.91282200  0.83562200  0.50827700  1.0
  O  O42  1  0.05517900  0.40460800  0.78819400  1.0
  O  O43  1  0.94482100  0.59539200  0.21180600  1.0
  O  O44  1  0.51620100  0.87998800  0.34748800  1.0
  O  O45  1  0.34748800  0.51620100  0.87998800  1.0
  O  O46  1  0.21180600  0.94482100  0.59539200  1.0
  O  O47  1  0.16437800  0.49172300  0.08717800  1.0
  O  O48  1  0.12001200  0.65251200  0.48379900  1.0
  O  O49  1  0.93497600  0.62563600  0.68750800  1.0
  O  O50  1  0.32612600  0.54970500  0.36204300  1.0
  O  O51  1  0.07676500  0.19680700  0.97092200  1.0
  O  O52  1  0.76834500  0.25591900  0.21867700  1.0
  O  O53  1  0.23165500  0.74408100  0.78132300  1.0
  O  O54  1  0.37436400  0.31249200  0.06502400  1.0
  O  O55  1  0.67387400  0.45029500  0.63795700  1.0
  O  O56  1  0.06502400  0.37436400  0.31249200  1.0
  O  O57  1  0.63795700  0.67387400  0.45029500  1.0
  O  O58  1  0.59539200  0.21180600  0.94482100  1.0
  O  O59  1  0.87998800  0.34748800  0.51620100  1.0
  O  O60  1  0.45029500  0.63795700  0.67387400  1.0
  O  O61  1  0.97092200  0.07676500  0.19680700  1.0
  O  O62  1  0.54970500  0.36204300  0.32612600  1.0
  O  O63  1  0.36204300  0.32612600  0.54970500  1.0
  O  O64  1  0.78132300  0.23165500  0.74408100  1.0
  O  O65  1  0.08717800  0.16437800  0.49172300  1.0
  O  O66  1  0.49172300  0.08717800  0.16437800  1.0
  O  O67  1  0.25591900  0.21867700  0.76834500  1.0
  O  O68  1  0.48379900  0.12001200  0.65251200  1.0

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