Pu2TiO5

高熵材料 HEA

MP-ID: mp-3295090 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Pu2TiO5

MP-ID

mp-3295090

Elements

Sites

Density

8.8512

g/cm³

Volume

462.16

Å³

Cell a

3.8174

Cell b

10.6719

Cell c

11.3443

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
11.38	7.7730	30.3	(0,1,1)
15.62	5.6722	2.6	(0,0,2)
17.71	5.0086	19.2	(0,1,2)
18.37	4.8285	13.3	(0,2,1)
22.88	3.8865	5.0	(0,2,2)
24.61	3.6181	6.1	(1,0,1)
24.98	3.5643	18.8	(0,1,3)
26.00	3.4265	10.6	(1,1,1)
26.26	3.3943	6.4	(0,3,1)
28.75	3.1047	100.0	(1,2,0)
28.94	3.0853	77.2	(0,2,3)
29.42	3.0361	12.3	(1,1,2)
29.64	3.0137	13.1	(0,3,2)
29.84	2.9946	6.3	(1,2,1)
31.55	2.8361	2.0	(0,0,4)
32.67	2.7409	2.1	(0,1,4)
33.35	2.6865	43.6	(1,0,3)
33.59	2.6680	17.3	(0,4,0)
34.42	2.6052	10.9	(1,1,3)
34.54	2.5971	6.2	(0,4,1)
34.62	2.5910	5.0	(0,3,3)
35.39	2.5366	3.6	(1,3,1)
38.04	2.3654	10.2	(1,3,2)
40.65	2.2193	7.6	(0,1,5)

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Energy Properties

Formation Energy/atom

-3.49156

eV/atom

Energy/atom

-30.43070

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-30.4307

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

2.9717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.086550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0066

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295090

Reference Citation

The crystal structure and related material properties of Pu2TiO5 were obtained from the Materials Project database (MP-ID: mp-3295090, 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_Pu2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81743794
_cell_length_b   10.67190157
_cell_length_c   11.34429902
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2TiO5
_chemical_formula_sum   'Pu8 Ti4 O20'
_cell_volume   462.15905026
_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
  Pu  Pu0  1  0.75000000  0.36435739  0.43758444  1.0
  Pu  Pu1  1  0.25000000  0.63564261  0.56241556  1.0
  Pu  Pu2  1  0.75000000  0.89620427  0.72098749  1.0
  Pu  Pu3  1  0.75000000  0.39620427  0.77901251  1.0
  Pu  Pu4  1  0.25000000  0.10379573  0.27901251  1.0
  Pu  Pu5  1  0.25000000  0.60379573  0.22098749  1.0
  Pu  Pu6  1  0.75000000  0.86435739  0.06241556  1.0
  Pu  Pu7  1  0.25000000  0.13564261  0.93758444  1.0
  Ti  Ti8  1  0.25000000  0.18504229  0.62115920  1.0
  Ti  Ti9  1  0.75000000  0.31495771  0.12115920  1.0
  Ti  Ti10  1  0.75000000  0.81495771  0.37884080  1.0
  Ti  Ti11  1  0.25000000  0.68504229  0.87884080  1.0
  O  O12  1  0.75000000  0.22982140  0.26888704  1.0
  O  O13  1  0.25000000  0.27017860  0.76888704  1.0
  O  O14  1  0.25000000  0.22352061  0.45648681  1.0
  O  O15  1  0.75000000  0.00857627  0.89849979  1.0
  O  O16  1  0.75000000  0.97693549  0.33439046  1.0
  O  O17  1  0.25000000  0.49142373  0.39849979  1.0
  O  O18  1  0.75000000  0.50857627  0.60150021  1.0
  O  O19  1  0.75000000  0.77647939  0.54351319  1.0
  O  O20  1  0.25000000  0.76410681  0.38249740  1.0
  O  O21  1  0.75000000  0.73589319  0.88249740  1.0
  O  O22  1  0.75000000  0.27647939  0.95648681  1.0
  O  O23  1  0.75000000  0.47693549  0.16560954  1.0
  O  O24  1  0.25000000  0.26410681  0.11750260  1.0
  O  O25  1  0.25000000  0.02306451  0.66560954  1.0
  O  O26  1  0.75000000  0.23589319  0.61750260  1.0
  O  O27  1  0.25000000  0.99142373  0.10150021  1.0
  O  O28  1  0.75000000  0.72982140  0.23111296  1.0
  O  O29  1  0.25000000  0.72352061  0.04351319  1.0
  O  O30  1  0.25000000  0.52306451  0.83439046  1.0
  O  O31  1  0.25000000  0.77017860  0.73111296  1.0

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