CaP(H2O3)2

High-Entropy Materials HEA

MP-ID: mp-938968 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaP(H2O3)2

MP-ID

mp-938968

Elements

Sites

Density

2.2066

g/cm³

Volume

257.48

Å³

Cell a

5.8561

Cell b

6.4902

Cell c

8.2228

α Angle

113.24

β Angle

79.94

γ Angle

116.28

Space Group

Point Group

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
11.71	7.5553	97.4	(0,0,1)
20.60	4.3118	100.0	(1,0,1)
23.55	3.7777	9.8	(0,0,2)
24.58	3.6218	5.0	(1,-1,2)
27.70	3.2203	7.2	(1,-2,1)
28.10	3.1758	4.5	(1,1,0)
29.12	3.0665	42.5	(1,0,2)
29.12	3.0665	41.7	(1,0,-2)
30.17	2.9625	32.5	(1,-2,2)
30.73	2.9098	2.2	(0,2,-1)
31.11	2.8745	6.6	(2,-1,1)
32.81	2.7299	22.3	(1,1,1)
32.99	2.7153	56.6	(0,2,-2)
33.41	2.6820	1.6	(0,1,-3)
34.15	2.6255	1.7	(2,0,0)
34.30	2.6144	6.2	(1,-1,3)
34.42	2.6057	22.8	(2,-2,1)
35.46	2.5313	9.9	(2,-1,2)
36.22	2.4800	10.5	(2,0,1)
36.48	2.4633	17.8	(2,-2,2)
36.67	2.4507	4.7	(1,-2,3)
39.08	2.3052	4.8	(0,2,-3)
41.62	2.1702	10.5	(1,2,-1)
42.13	2.1450	16.4	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.63594

eV/atom

Energy/atom

-4.86007

eV/atom

Energy above Hull

1.4773

eV/atom

Uncorrected Energy

-4.5166

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.4041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0197

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.5095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

72.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7869

smaller = more stable mixing

VEC

2.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacblae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-938968

Reference Citation

The crystal structure and related material properties of CaP(H2O3)2 were obtained from the Materials Project database (MP-ID: mp-938968, 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_CaP(H2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85607700
_cell_length_b   6.49020230
_cell_length_c   8.22276110
_cell_angle_alpha   113.24406159
_cell_angle_beta   79.93765570
_cell_angle_gamma   116.27768146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP(H2O3)2
_chemical_formula_sum   'Ca2 P2 H8 O12'
_cell_volume   257.48156625
_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
  Ca  Ca0  1  0.25000000  0.17125200  0.65749600  1.0
  Ca  Ca1  1  0.75000000  0.82874800  0.34250400  1.0
  P  P2  1  0.25000000  0.67667600  0.64664700  1.0
  P  P3  1  0.75000000  0.32332400  0.35335300  1.0
  H  H4  1  0.58194400  0.27193400  0.98541600  1.0
  H  H5  1  0.91805600  0.74265000  0.98541600  1.0
  H  H6  1  0.41805600  0.72806600  0.01458400  1.0
  H  H7  1  0.08194400  0.25735000  0.01458400  1.0
  H  H8  1  0.75529000  0.35452500  0.82344600  1.0
  H  H9  1  0.74471000  0.82202900  0.82344600  1.0
  H  H10  1  0.24471000  0.64547500  0.17655400  1.0
  H  H11  1  0.25529000  0.17797100  0.17655400  1.0
  O  O12  1  0.42771200  0.81808900  0.76712400  1.0
  O  O13  1  0.07228800  0.41478700  0.76712400  1.0
  O  O14  1  0.57228800  0.18191100  0.23287600  1.0
  O  O15  1  0.92771200  0.58521300  0.23287600  1.0
  O  O16  1  0.09728800  0.82491200  0.52866400  1.0
  O  O17  1  0.40271200  0.64642400  0.52866400  1.0
  O  O18  1  0.90551600  0.18040100  0.45774300  1.0
  O  O19  1  0.59728800  0.35357600  0.47133600  1.0
  O  O20  1  0.57792400  0.29971400  0.85807200  1.0
  O  O21  1  0.92207600  0.84221300  0.85807200  1.0
  O  O22  1  0.42207600  0.70028600  0.14192800  1.0
  O  O23  1  0.07792400  0.15778700  0.14192800  1.0

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