Ti4P4Ir3Rh

高熵材料 HEA

MP-ID: mp-3293728 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ti4P4Ir3Rh

MP-ID

mp-3293728

Elements

Sites

Density

9.9443

g/cm³

Volume

166.14

Å³

Cell a

3.7103

Cell b

6.2654

Cell c

7.1468

α Angle

89.90

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
12.39	7.1467	9.0	(0,0,1)
14.14	6.2654	6.7	(0,1,0)
18.82	4.7155	39.6	(0,1,1)
18.85	4.7070	58.9	(0,1,-1)
23.98	3.7103	2.1	(1,0,0)
24.92	3.5734	36.6	(0,0,2)
27.08	3.2930	19.3	(1,0,1)
27.95	3.1925	2.9	(1,1,0)
28.49	3.1327	4.4	(0,2,0)
28.74	3.1064	14.1	(0,1,2)
28.78	3.1016	22.9	(0,1,-2)
30.66	2.9159	58.8	(1,1,1)
30.68	2.9139	46.8	(1,1,-1)
31.15	2.8711	9.0	(0,2,1)
31.19	2.8672	5.8	(0,2,-1)
34.86	2.5738	1.7	(1,0,2)
37.58	2.3936	100.0	(1,2,0)
37.77	2.3818	52.1	(1,1,2)
37.81	2.3797	33.5	(1,1,-2)
38.17	2.3578	8.3	(0,2,2)
38.24	2.3535	2.8	(0,2,-2)
39.69	2.2706	9.8	(1,2,1)
39.73	2.2688	26.3	(1,2,-1)
40.49	2.2281	5.1	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.15032

eV/atom

Energy/atom

-23.56479

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5648

eV/atom

Volume/atom

13.84

Å³

c/a Ratio

1.9262

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.5508

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.824%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3144

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.525

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293728

Reference Citation

The crystal structure and related material properties of Ti4P4Ir3Rh were obtained from the Materials Project database (MP-ID: mp-3293728, 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_Ti4P4Ir3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71028016
_cell_length_b   6.26539459
_cell_length_c   7.14674552
_cell_angle_alpha   89.89613070
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4P4Ir3Rh
_chemical_formula_sum   'Ti4 P4 Ir3 Rh1'
_cell_volume   166.13561221
_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
  Ti  Ti0  1  0.25000000  0.02818799  0.82756669  1.0
  Ti  Ti1  1  0.25000000  0.52566189  0.67379436  1.0
  Ti  Ti2  1  0.75000000  0.97289477  0.17267163  1.0
  Ti  Ti3  1  0.75000000  0.47293138  0.32595492  1.0
  P  P4  1  0.25000000  0.75595358  0.37766011  1.0
  P  P5  1  0.25000000  0.25584766  0.12473372  1.0
  P  P6  1  0.75000000  0.24266520  0.62227933  1.0
  P  P7  1  0.75000000  0.74405281  0.87611008  1.0
  Ir  Ir8  1  0.25000000  0.64760326  0.06565610  1.0
  Ir  Ir9  1  0.75000000  0.85424630  0.56522710  1.0
  Ir  Ir10  1  0.75000000  0.35436955  0.93438709  1.0
  Rh  Rh11  1  0.25000000  0.14558560  0.43395686  1.0

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