P2Ir

弹性数据 ELA

MP-ID: mp-10155 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

P2Ir

MP-ID

mp-10155

Elements

Sites

Density

9.2025

g/cm³

Volume

183.45

Å³

Cell a

5.7723

Cell b

5.8067

Cell c

5.8725

α Angle

90.00

β Angle

111.25

γ Angle

90.00

Space Group

P2_1/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
16.48	5.3798	2.6	(1,0,0)
22.32	3.9828	7.2	(0,1,1)
24.04	3.7019	100.0	(1,1,-1)
30.80	2.9034	35.6	(0,2,0)
30.82	2.9008	4.4	(1,0,-2)
31.27	2.8605	30.8	(1,1,1)
32.72	2.7366	28.9	(0,0,2)
33.31	2.6899	34.3	(2,0,0)
36.15	2.4849	3.7	(1,2,-1)
36.29	2.4754	1.5	(0,1,2)
36.82	2.4408	1.7	(2,1,0)
37.43	2.4024	12.6	(2,0,-2)
42.13	2.1451	7.3	(1,0,2)
44.13	2.0521	3.8	(1,2,-2)
45.39	1.9981	5.7	(2,1,1)
45.55	1.9914	18.0	(0,2,2)
46.00	1.9732	21.7	(2,2,0)
49.13	1.8544	16.1	(1,1,-3)
49.23	1.8509	17.3	(2,2,-2)
49.97	1.8253	22.8	(3,1,-1)
49.98	1.8248	1.5	(0,3,1)
50.86	1.7954	20.0	(1,3,-1)
50.92	1.7933	1.4	(3,0,0)
51.76	1.7661	6.0	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.81836

eV/atom

Energy/atom

-24.27286

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2729

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

1.0173

Electronic Properties

Metallic

Non-metal

Band Gap

0.633

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

193.222

GPa

G_VRH

129.322

GPa

Young's Modulus E

317.200

GPa

Poisson Ratio ν

0.226

Pugh Ratio K/G

1.494

Vickers Hardness Est.

18.495

GPa

Ductility

Ductile

Anisotropy

0.429

Lame λ

107.007

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4290

Homogeneous Poisson ν

0.2260

Debye Temperature

497.8

Sound Velocity

4,150.5

m/s

Homogeneity

0.2260

Related Tasks

Related computation task IDs (6)

aaacmxys aaadmlct aaaemqll aaaeuhvn aaaezdvy aaafsakf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10155

Reference Citation

The crystal structure and related material properties of P2Ir were obtained from the Materials Project database (MP-ID: mp-10155, 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_P2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77233510
_cell_length_b   5.80673151
_cell_length_c   5.87245964
_cell_angle_alpha   90.00000000
_cell_angle_beta   111.25101518
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2Ir
_chemical_formula_sum   'P8 Ir4'
_cell_volume   183.45092592
_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
  P  P0  1  0.15800670  0.88188186  0.87028772  1.0
  P  P1  1  0.84199330  0.38188186  0.62971228  1.0
  P  P2  1  0.84199330  0.11811814  0.12971228  1.0
  P  P3  1  0.15800670  0.61811814  0.37028772  1.0
  P  P4  1  0.33432299  0.37720527  0.18854639  1.0
  P  P5  1  0.66567701  0.87720527  0.31145361  1.0
  P  P6  1  0.66567701  0.62279473  0.81145361  1.0
  P  P7  1  0.33432299  0.12279473  0.68854639  1.0
  Ir  Ir8  1  0.27186641  0.49883041  0.79157869  1.0
  Ir  Ir9  1  0.72813359  0.99883041  0.70842131  1.0
  Ir  Ir10  1  0.72813359  0.50116959  0.20842131  1.0
  Ir  Ir11  1  0.27186641  0.00116959  0.29157869  1.0

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