TePHO5

High-Entropy Materials HEA

MP-ID: mp-852960 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TePHO5

MP-ID

mp-852960

Elements

Sites

Density

3.8445

g/cm³

Volume

206.96

Å³

Cell a

5.4216

Cell b

5.4860

Cell c

7.8122

α Angle

109.57

β Angle

104.60

γ Angle

96.35

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
17.30	5.1252	16.5	(1,0,0)
17.35	5.1113	88.3	(0,1,-1)
17.56	5.0495	23.7	(0,1,0)
18.02	4.9228	81.0	(1,0,-1)
21.91	4.0567	100.0	(1,-1,0)
24.49	3.6353	6.5	(1,1,-1)
24.49	3.6351	70.5	(1,0,1)
25.34	3.5144	41.6	(0,1,1)
25.44	3.5007	18.6	(0,0,2)
26.02	3.4247	6.0	(1,0,-2)
26.02	3.4239	9.9	(1,-1,-1)
27.32	3.2648	75.0	(1,1,0)
27.98	3.1892	14.3	(1,1,-2)
32.80	2.7308	42.5	(1,-1,2)
32.86	2.7258	3.1	(0,2,-1)
33.32	2.6893	5.3	(2,0,-1)
34.82	2.5765	18.7	(1,-1,-2)
35.02	2.5626	17.0	(2,0,0)
35.11	2.5556	17.9	(0,2,-2)
35.55	2.5252	41.1	(1,-2,1)
35.56	2.5247	35.3	(0,2,0)
35.78	2.5095	27.7	(0,1,-3)
36.14	2.4853	1.3	(1,-2,0)
36.51	2.4614	8.8	(2,0,-2)

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Energy Properties

Formation Energy/atom

3.16395

eV/atom

Energy/atom

-1.42277

eV/atom

Energy above Hull

5.1292

eV/atom

Uncorrected Energy

-0.9934

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.4410

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0181

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004920

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6187

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwnue aaabwupm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-852960

Reference Citation

The crystal structure and related material properties of TePHO5 were obtained from the Materials Project database (MP-ID: mp-852960, 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_TePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42154600
_cell_length_b   5.48602015
_cell_length_c   7.81219052
_cell_angle_alpha   109.57180061
_cell_angle_beta   104.59900830
_cell_angle_gamma   96.34663778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePHO5
_chemical_formula_sum   'Te2 P2 H2 O10'
_cell_volume   206.96171013
_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
  Te  Te0  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.56308800  0.41743900  0.22648700  1.0
  P  P3  1  0.43691200  0.58256100  0.77351300  1.0
  H  H4  1  0.96966500  0.62367500  0.33788600  1.0
  H  H5  1  0.03033500  0.37632500  0.66211400  1.0
  O  O6  1  0.88681900  0.23367600  0.71766200  1.0
  O  O7  1  0.67625200  0.44665800  0.36205000  1.0
  O  O8  1  0.34884500  0.98467900  0.66011100  1.0
  O  O9  1  0.68029200  0.69289600  0.05791500  1.0
  O  O10  1  0.26185500  0.51071500  0.15012500  1.0
  O  O11  1  0.73814500  0.48928500  0.84987500  1.0
  O  O12  1  0.31970900  0.30710400  0.94208500  1.0
  O  O13  1  0.65115500  0.01532100  0.33988900  1.0
  O  O14  1  0.32374800  0.55334200  0.63795000  1.0
  O  O15  1  0.11318100  0.76632400  0.28233800  1.0

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