CaP(H2O3)2

High-Entropy Materials HEA

MP-ID: mp-632758 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CaP(H2O3)2

MP-ID

mp-632758

Elements

Sites

Density

2.2096

g/cm³

Volume

257.14

Å³

Cell a

8.1959

Cell b

8.1959

Cell c

5.8214

α Angle

80.12

β Angle

80.12

γ Angle

133.19

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
11.77	7.5216	64.7	(1,-1,0)
20.63	4.3054	100.0	(1,-1,1)
23.66	3.7608	11.6	(2,-2,0)
27.89	3.1994	3.6	(1,0,-1)
29.21	3.0575	69.8	(2,-2,1)
30.16	2.9629	57.5	(2,0,1)
30.44	2.9363	1.9	(1,1,0)
31.31	2.8573	10.3	(1,0,2)
32.66	2.7416	2.9	(2,-1,-1)
32.74	2.7353	45.4	(2,0,0)
34.15	2.6253	1.7	(0,0,2)
34.47	2.6017	2.7	(3,-2,1)
34.63	2.5903	16.8	(1,1,2)
35.67	2.5171	2.2	(2,-1,2)
36.24	2.4787	8.0	(1,-1,2)
36.72	2.4475	4.4	(3,-1,1)
40.73	2.2154	17.2	(3,-2,-1)
41.97	2.1527	2.0	(2,-2,2)
42.16	2.1436	7.1	(2,1,1)
42.37	2.1333	23.0	(3,-1,2)
42.99	2.1038	6.6	(2,0,-1)
43.25	2.0918	6.8	(3,-2,2)
43.84	2.0650	7.3	(1,0,-2)
44.61	2.0310	4.6	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.04119

eV/atom

Energy/atom

-6.26531

eV/atom

Energy above Hull

0.0721

eV/atom

Uncorrected Energy

-5.9218

eV/atom

Volume/atom

10.71

Å³

c/a Ratio

0.7103

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007780

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 (5)

aaadnjqp aaadrgla aaaecqio aaaetnao aaafwvzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632758

Reference Citation

The crystal structure and related material properties of CaP(H2O3)2 were obtained from the Materials Project database (MP-ID: mp-632758, 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   8.19589392
_cell_length_b   8.19589392
_cell_length_c   5.82138476
_cell_angle_alpha   80.12384972
_cell_angle_beta   80.12384972
_cell_angle_gamma   133.19230619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP(H2O3)2
_chemical_formula_sum   'Ca2 P2 H8 O12'
_cell_volume   257.14142841
_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  0.83245600  0.16754400  0.75000000  1.0
  Ca  Ca1  1  0.16754400  0.83245600  0.25000000  1.0
  P  P2  1  0.32878800  0.67121200  0.75000000  1.0
  P  P3  1  0.67121200  0.32878800  0.25000000  1.0
  H  H4  1  0.73485300  0.74382800  0.08189600  1.0
  H  H5  1  0.25617200  0.26514700  0.41810400  1.0
  H  H6  1  0.26514700  0.25617200  0.91810400  1.0
  H  H7  1  0.74382800  0.73485300  0.58189600  1.0
  H  H8  1  0.64986000  0.82180700  0.25753800  1.0
  H  H9  1  0.17819300  0.35014000  0.24246200  1.0
  H  H10  1  0.35014000  0.17819300  0.74246200  1.0
  H  H11  1  0.82180700  0.64986000  0.75753800  1.0
  O  O12  1  0.18349000  0.40909100  0.92395000  1.0
  O  O13  1  0.59090900  0.81651000  0.57605000  1.0
  O  O14  1  0.81651000  0.59090900  0.07605000  1.0
  O  O15  1  0.40909100  0.18349000  0.42395000  1.0
  O  O16  1  0.18262500  0.64610100  0.59394500  1.0
  O  O17  1  0.35389900  0.81737500  0.90605500  1.0
  O  O18  1  0.81737500  0.35389900  0.40605500  1.0
  O  O19  1  0.64610100  0.18262500  0.09394500  1.0
  O  O20  1  0.70660700  0.84372200  0.07978700  1.0
  O  O21  1  0.15627800  0.29339300  0.42021300  1.0
  O  O22  1  0.29339300  0.15627800  0.92021300  1.0
  O  O23  1  0.84372200  0.70660700  0.57978700  1.0

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