TiPHO5

High-Entropy Materials HEA

MP-ID: mp-786793 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiPHO5

MP-ID

mp-786793

Elements

Sites

Density

2.9613

g/cm³

Volume

179.27

Å³

Cell a

5.2052

Cell b

5.2568

Cell c

7.4400

α Angle

109.46

β Angle

105.56

γ Angle

97.66

Space Group

P-1

Point Group

-1

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
13.39	6.6106	3.5	(0,0,1)
18.15	4.8875	15.8	(0,1,-1)
18.25	4.8614	73.2	(1,0,0)
18.46	4.8052	100.0	(0,1,0)
18.69	4.7472	36.1	(1,0,-1)
22.61	3.9335	32.0	(1,-1,0)
25.82	3.4502	41.5	(1,-1,1)
26.14	3.4096	24.2	(1,0,1)
26.82	3.3237	23.4	(0,1,1)
26.90	3.3145	38.9	(1,-1,-1)
29.33	3.0451	54.3	(1,1,-2)
34.44	2.6041	9.4	(0,2,-1)
34.64	2.5894	22.3	(1,-1,2)
34.80	2.5778	13.9	(2,0,-1)
36.29	2.4755	14.4	(1,-1,-2)
36.78	2.4438	25.8	(0,2,-2)
36.98	2.4307	78.9	(2,0,0)
37.13	2.4212	7.8	(2,-1,0)
37.43	2.4026	31.2	(0,2,0)
37.47	2.4003	26.0	(1,-2,0)
37.59	2.3929	8.9	(1,1,1)
37.68	2.3871	10.1	(1,0,2)
37.77	2.3819	22.0	(0,1,-3)
37.86	2.3762	11.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.58665

eV/atom

Energy/atom

-4.59409

eV/atom

Energy above Hull

3.3491

eV/atom

Uncorrected Energy

-4.4935

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

1.4294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2044

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.0435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.583%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7332

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.275

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabstxh aaabwbvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-786793

Reference Citation

The crystal structure and related material properties of TiPHO5 were obtained from the Materials Project database (MP-ID: mp-786793, 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_TiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20516400
_cell_length_b   5.25680323
_cell_length_c   7.43999650
_cell_angle_alpha   109.46226933
_cell_angle_beta   105.55855088
_cell_angle_gamma   97.66189167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPHO5
_chemical_formula_sum   'Ti2 P2 H2 O10'
_cell_volume   179.26773666
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.09704200  0.41782700  0.22849400  1.0
  P  P3  1  0.90295800  0.58217300  0.77150600  1.0
  H  H4  1  0.31661600  0.63823600  0.33418100  1.0
  H  H5  1  0.68338400  0.36176400  0.66581900  1.0
  O  O6  1  0.41980900  0.24600300  0.72131700  1.0
  O  O7  1  0.88816400  0.41849700  0.38330200  1.0
  O  O8  1  0.05188600  0.99950100  0.66077300  1.0
  O  O9  1  0.55790400  0.69139500  0.07733000  1.0
  O  O10  1  0.00607600  0.56339000  0.11838500  1.0
  O  O11  1  0.99392400  0.43661000  0.88161500  1.0
  O  O12  1  0.44209600  0.30860500  0.92267000  1.0
  O  O13  1  0.94811400  0.00049900  0.33922700  1.0
  O  O14  1  0.11183600  0.58150300  0.61669800  1.0
  O  O15  1  0.58019100  0.75399700  0.27868300  1.0

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