La2Nb2N2O5

高熵材料 HEA

MP-ID: mp-856200 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La2Nb2N2O5

MP-ID

mp-856200

Elements

Sites

Density

6.0592

g/cm³

Volume

626.64

Å³

Cell a

8.0221

Cell b

13.7704

Cell c

5.7343

α Angle

90.47

β Angle

90.04

γ Angle

98.40

Space Group

Point Group

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
12.06	7.3394	1.3	(1,-1,0)
13.00	6.8111	100.0	(0,2,0)
15.86	5.5877	3.1	(1,-2,0)
18.36	4.8314	2.4	(1,2,0)
26.17	3.4055	17.7	(0,4,0)
26.94	3.3097	4.8	(1,-4,0)
30.03	2.9760	3.4	(1,4,0)
31.84	2.8104	1.2	(0,1,-2)
31.95	2.8009	1.2	(0,1,2)
33.53	2.6730	4.8	(1,-1,2)
33.59	2.6681	1.2	(1,-1,-2)
34.14	2.6259	1.0	(1,1,-2)
34.29	2.6151	4.2	(1,1,2)
36.94	2.4335	1.0	(0,3,-2)
37.83	2.3783	2.8	(1,-3,2)
38.08	2.3633	1.2	(1,-3,-2)
38.74	2.3246	3.1	(2,-1,2)
38.76	2.3235	3.3	(2,-1,-2)
39.66	2.2724	1.1	(1,-6,0)
39.70	2.2704	3.0	(0,6,0)
39.83	2.2635	2.8	(2,1,-2)
39.87	2.2610	2.0	(1,3,2)
39.99	2.2546	3.1	(2,1,2)
42.04	2.1492	3.7	(2,-3,2)

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Energy Properties

Formation Energy/atom

2.31290

eV/atom

Energy/atom

-4.18628

eV/atom

Energy above Hull

5.2248

eV/atom

Uncorrected Energy

-3.8740

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

0.7148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4809

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.455

Element Family

Metalloid-Nonmetal

Solute Fraction

0.545

Interstitial Fraction

0.182

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2883

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7105

J/mol·K

Ω Parameter

0.2688

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9730

smaller = more stable mixing

VEC

4.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9293

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwsou aaabwvcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-856200

Reference Citation

The crystal structure and related material properties of La2Nb2N2O5 were obtained from the Materials Project database (MP-ID: mp-856200, 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_La2Nb2N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02207200
_cell_length_b   13.77037519
_cell_length_c   5.73433683
_cell_angle_alpha   90.47133377
_cell_angle_beta   90.04116581
_cell_angle_gamma   98.40043274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Nb2N2O5
_chemical_formula_sum   'La8 Nb8 N8 O20'
_cell_volume   626.63607615
_cell_formula_units_Z   4
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  0.56877300  0.34468000  0.13302400  1.0
  La  La1  1  0.91178200  0.76309100  0.21564200  1.0
  La  La2  1  0.12299100  0.25095300  0.27380200  1.0
  La  La3  1  0.38330100  0.77276900  0.34085400  1.0
  La  La4  1  0.60796800  0.28318200  0.66523400  1.0
  La  La5  1  0.88308100  0.75037200  0.73222300  1.0
  La  La6  1  0.09500600  0.26421100  0.78043100  1.0
  La  La7  1  0.43019800  0.83366300  0.86221000  1.0
  Nb  Nb8  1  0.32186300  0.29439400  0.07040800  1.0
  Nb  Nb9  1  0.11729800  0.74207600  0.02305100  1.0
  Nb  Nb10  1  0.67552500  0.79169900  0.41396800  1.0
  Nb  Nb11  1  0.88249100  0.26361500  0.47254700  1.0
  Nb  Nb12  1  0.11838000  0.76746000  0.53609800  1.0
  Nb  Nb13  1  0.32457500  0.28199500  0.59768600  1.0
  Nb  Nb14  1  0.88311500  0.25887400  0.96922100  1.0
  Nb  Nb15  1  0.67568000  0.79474400  0.92505500  1.0
  N  N16  1  0.40986100  0.54994000  0.08734400  1.0
  N  N17  1  0.18488800  0.45039300  0.02603900  1.0
  N  N18  1  0.98159800  0.53405400  0.96199000  1.0
  N  N19  1  0.57340900  0.56117000  0.87043900  1.0
  N  N20  1  0.10589300  0.81724700  0.77089400  1.0
  N  N21  1  0.30343700  0.19405100  0.82196900  1.0
  N  N22  1  0.82119400  0.94395300  0.97469600  1.0
  N  N23  1  0.59044500  0.05047100  0.91691900  1.0
  O  O24  1  0.69717200  0.68659500  0.18201500  1.0
  O  O25  1  0.88729900  0.31991900  0.22771500  1.0
  O  O26  1  0.42796400  0.05892300  0.13461500  1.0
  O  O27  1  0.01896400  0.04394300  0.04842600  1.0
  O  O28  1  0.22261900  0.95578400  0.12524400  1.0
  O  O29  1  0.61381300  0.07404200  0.37375400  1.0
  O  O30  1  0.82042300  0.94455900  0.43121100  1.0
  O  O31  1  0.08489500  0.67206700  0.27543700  1.0
  O  O32  1  0.30211800  0.34864400  0.32825000  1.0
  O  O33  1  0.56348900  0.58606000  0.41266300  1.0
  O  O34  1  0.97897700  0.52257400  0.53356500  1.0
  O  O35  1  0.77476400  0.45335300  0.50052500  1.0
  O  O36  1  0.22725100  0.96081200  0.49882100  1.0
  O  O37  1  0.01907000  0.02964100  0.45962200  1.0
  O  O38  1  0.43789500  0.08274500  0.58559400  1.0
  O  O39  1  0.69681000  0.84461400  0.66557100  1.0
  O  O40  1  0.91271700  0.17065600  0.72180300  1.0
  O  O41  1  0.17809600  0.44501600  0.56243800  1.0
  O  O42  1  0.38652000  0.57770500  0.61901500  1.0
  O  O43  1  0.77638800  0.44827100  0.87197700  1.0

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