La5MnOs3O16

高熵材料 HEA

MP-ID: mp-644707 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La5MnOs3O16

MP-ID

mp-644707

Elements

Sites

Density

7.8607

g/cm³

Volume

332.96

Å³

Cell a

5.7063

Cell b

5.7172

Cell c

10.2549

α Angle

94.01

β Angle

93.76

γ Angle

90.86

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
8.66	10.2069	1.5	(0,0,1)
15.54	5.7021	3.6	(0,1,0)
15.57	5.6929	3.7	(1,0,0)
17.27	5.1357	18.4	(0,1,-1)
17.32	5.1196	14.8	(1,0,-1)
18.34	4.8362	24.1	(1,0,1)
18.35	4.8340	27.7	(0,1,1)
21.84	4.0692	12.1	(1,-1,0)
22.28	3.9895	5.3	(1,1,0)
22.54	3.9446	18.1	(0,1,-2)
22.61	3.9330	15.0	(1,0,-2)
23.14	3.8437	7.7	(1,1,-1)
23.51	3.7836	12.7	(1,-1,1)
23.56	3.7761	15.0	(1,-1,-1)
24.73	3.5998	10.3	(1,1,1)
27.01	3.3016	30.4	(1,1,-2)
28.00	3.1861	67.2	(1,-1,2)
28.09	3.1771	66.3	(1,-1,-2)
29.60	3.0176	6.5	(0,1,-3)
29.68	3.0105	5.3	(1,0,-3)
29.73	3.0055	100.0	(1,1,2)
31.38	2.8511	77.8	(0,2,0)
31.43	2.8465	76.3	(2,0,0)
31.99	2.7979	4.6	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.79026

eV/atom

Energy/atom

-8.65792

eV/atom

Energy above Hull

0.0437

eV/atom

Uncorrected Energy

-8.1515

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

1.7971

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9979

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9907

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2367

J/mol·K

Ω Parameter

2.1420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9711

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7146

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachrzm aaadsaer aaadytoy aaaetshl aaafckpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644707

Reference Citation

The crystal structure and related material properties of La5MnOs3O16 were obtained from the Materials Project database (MP-ID: mp-644707, 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_La5MnOs3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70634000
_cell_length_b   5.71720205
_cell_length_c   10.25488096
_cell_angle_alpha   94.00623049
_cell_angle_beta   93.76293805
_cell_angle_gamma   90.86401896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5MnOs3O16
_chemical_formula_sum   'La5 Mn1 Os3 O16'
_cell_volume   332.95630029
_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  0.51244300  0.02676500  0.20293300  1.0
  La  La1  1  0.48755700  0.97323500  0.79706700  1.0
  La  La2  1  0.03341000  0.50572600  0.20910700  1.0
  La  La3  1  0.96659000  0.49427400  0.79089300  1.0
  La  La4  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn5  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os6  1  0.44729800  0.44833600  0.60662100  1.0
  Os  Os7  1  0.55270200  0.55166400  0.39337900  1.0
  Os  Os8  1  0.00000000  0.00000000  0.00000000  1.0
  O  O9  1  0.32034600  0.30598200  0.43298400  1.0
  O  O10  1  0.67965400  0.69401800  0.56701600  1.0
  O  O11  1  0.22871300  0.22226000  0.67477700  1.0
  O  O12  1  0.77128700  0.77774000  0.32522300  1.0
  O  O13  1  0.53855800  0.54502200  0.79587000  1.0
  O  O14  1  0.46144200  0.45497800  0.20413000  1.0
  O  O15  1  0.91685500  0.92075900  0.81307900  1.0
  O  O16  1  0.08314500  0.07924100  0.18692100  1.0
  O  O17  1  0.70054200  0.22058300  0.63413200  1.0
  O  O18  1  0.29945800  0.77941700  0.36586800  1.0
  O  O19  1  0.20598500  0.68850800  0.63069400  1.0
  O  O20  1  0.79401500  0.31149200  0.36930600  1.0
  O  O21  1  0.29678300  0.81827700  0.99548900  1.0
  O  O22  1  0.70321700  0.18172300  0.00451100  1.0
  O  O23  1  0.82180700  0.71039600  0.03718200  1.0
  O  O24  1  0.17819300  0.28960400  0.96281800  1.0

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