PIrO5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295373 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

PIrO5

MP-ID

mp-3295373

Elements

Sites

Density

5.9909

g/cm³

Volume

168.07

Å³

Cell a

5.2035

Cell b

5.2035

Cell c

7.0271

α Angle

73.93

β Angle

73.93

γ Angle

101.08

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
18.55	4.7835	100.0	(1,0,0)
18.94	4.6849	5.1	(1,0,1)
22.13	4.0175	30.2	(1,-1,0)
26.28	3.3913	2.8	(1,-1,1)
27.02	3.2999	2.8	(1,0,-1)
27.84	3.2041	52.6	(1,0,2)
28.22	3.1627	12.6	(0,0,2)
30.02	2.9767	23.9	(1,1,0)
31.02	2.8833	8.5	(1,1,2)
35.16	2.5521	1.7	(2,0,1)
36.15	2.4851	26.6	(1,-1,2)
36.80	2.4425	22.7	(2,-1,0)
37.61	2.3917	13.3	(2,0,0)
38.43	2.3425	10.8	(2,0,2)
39.27	2.2945	11.3	(1,0,-2)
41.96	2.1529	1.5	(2,-1,-1)
42.53	2.1256	9.5	(2,-1,2)
43.45	2.0825	14.2	(2,1,2)
45.14	2.0088	6.1	(2,-2,0)
46.38	1.9576	1.1	(2,0,3)
47.17	1.9266	12.7	(2,1,0)
50.43	1.8096	1.9	(1,1,-2)
51.18	1.7850	5.6	(2,-1,-2)
52.37	1.7469	4.7	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.49355

eV/atom

Energy/atom

-14.52557

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5256

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

1.3505

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

2.0049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5624

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295373

Reference Citation

The crystal structure and related material properties of PIrO5 were obtained from the Materials Project database (MP-ID: mp-3295373, 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_PIrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20348258
_cell_length_b   5.20348271
_cell_length_c   7.02710405
_cell_angle_alpha   73.92833310
_cell_angle_beta   73.92833490
_cell_angle_gamma   101.08184918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrO5
_chemical_formula_sum   'P2 Ir2 O10'
_cell_volume   168.07336491
_cell_formula_units_Z   2
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
  P  P0  1  0.32712415  0.67287585  0.25000000  1.0
  P  P1  1  0.67287585  0.32712415  0.75000000  1.0
  Ir  Ir2  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.62024684  0.74187805  0.08943573  1.0
  O  O5  1  0.25812195  0.37975316  0.41056427  1.0
  O  O6  1  0.37975316  0.25812195  0.91056427  1.0
  O  O7  1  0.74187805  0.62024684  0.58943573  1.0
  O  O8  1  0.08121827  0.91878173  0.75000000  1.0
  O  O9  1  0.91878173  0.08121827  0.25000000  1.0
  O  O10  1  0.32811857  0.88645841  0.36327028  1.0
  O  O11  1  0.11354159  0.67188143  0.13672972  1.0
  O  O12  1  0.67188143  0.11354159  0.63672972  1.0
  O  O13  1  0.88645841  0.32811857  0.86327028  1.0

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