CuH10SO9

高熵材料 HEA

MP-ID: mp-655377 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CuH10SO9

MP-ID

mp-655377

Elements

Sites

Density

1.8317

g/cm³

Volume

452.70

Å³

Cell a

5.8802

Cell b

6.8011

Cell c

11.8609

α Angle

100.52

β Angle

100.20

γ Angle

97.31

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
7.75	11.4127	25.0	(0,0,1)
13.43	6.5951	79.2	(0,1,0)
14.03	6.3140	28.9	(0,1,-1)
15.52	5.7080	61.0	(1,0,0)
15.87	5.5847	16.5	(1,0,-1)
16.88	5.2520	1.1	(0,1,1)
18.30	4.8489	86.5	(0,1,-2)
18.76	4.7310	60.1	(1,0,1)
18.81	4.7182	100.0	(1,-1,0)
19.61	4.5273	73.3	(1,0,-2)
20.23	4.3906	4.7	(1,-1,-1)
20.51	4.3307	5.2	(1,-1,1)
21.44	4.1440	33.2	(1,1,-1)
22.21	4.0017	3.0	(1,1,0)
22.65	3.9262	50.0	(0,1,2)
23.43	3.7967	75.3	(1,1,-2)
24.21	3.6757	31.9	(1,0,2)
25.33	3.5165	6.1	(1,0,-3)
25.51	3.4918	6.7	(1,1,1)
26.51	3.3620	9.3	(0,2,-1)
27.04	3.2976	1.7	(0,2,0)
28.27	3.1570	8.5	(0,2,-2)
29.34	3.0437	1.5	(1,-2,1)
29.47	3.0311	3.6	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.06816

eV/atom

Energy/atom

-5.19768

eV/atom

Energy above Hull

0.2856

eV/atom

Uncorrected Energy

-4.9033

eV/atom

Volume/atom

10.78

Å³

c/a Ratio

2.0171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.476

Element Family

Alkali-AlkEarth

Solute Fraction

0.524

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0064

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3671

J/mol·K

Ω Parameter

4.7515

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6194

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7260

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadverg aaadzirp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-655377

Reference Citation

The crystal structure and related material properties of CuH10SO9 were obtained from the Materials Project database (MP-ID: mp-655377, 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_CuH10SO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88020000
_cell_length_b   6.80109342
_cell_length_c   11.86091793
_cell_angle_alpha   100.52374064
_cell_angle_beta   100.20038985
_cell_angle_gamma   97.31171015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH10SO9
_chemical_formula_sum   'Cu2 H20 S2 O18'
_cell_volume   452.70226710
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.50000000  1.0
  H  H2  1  0.44873500  0.28302800  0.58710900  1.0
  H  H3  1  0.41734800  0.59299700  0.82839300  1.0
  H  H4  1  0.96808100  0.16505300  0.77476700  1.0
  H  H5  1  0.03191900  0.83494700  0.22523300  1.0
  H  H6  1  0.52945200  0.24970700  0.81634600  1.0
  H  H7  1  0.73077100  0.86335700  0.26623500  1.0
  H  H8  1  0.96451600  0.67514800  0.55405900  1.0
  H  H9  1  0.66566700  0.78948200  0.43127400  1.0
  H  H10  1  0.58265200  0.40700300  0.17160700  1.0
  H  H11  1  0.02261500  0.32385600  0.94808800  1.0
  H  H12  1  0.50318200  0.99986200  0.76065800  1.0
  H  H13  1  0.97738500  0.67614400  0.05191200  1.0
  H  H14  1  0.49681800  0.00013800  0.23934200  1.0
  H  H15  1  0.47054800  0.75029300  0.18365400  1.0
  H  H16  1  0.26922900  0.13664300  0.73376500  1.0
  H  H17  1  0.55126500  0.71697200  0.41289100  1.0
  H  H18  1  0.33433300  0.21051800  0.56872600  1.0
  H  H19  1  0.95026400  0.28932900  0.67028100  1.0
  H  H20  1  0.04973600  0.71067100  0.32971900  1.0
  H  H21  1  0.03548400  0.32485200  0.44594100  1.0
  S  S22  1  0.73556800  0.65907900  0.76069400  1.0
  S  S23  1  0.26443200  0.34092100  0.23930600  1.0
  O  O24  1  0.57807600  0.88107900  0.21232800  1.0
  O  O25  1  0.04738500  0.25191000  0.15156400  1.0
  O  O26  1  0.94035600  0.19106900  0.90360000  1.0
  O  O27  1  0.98043000  0.82470700  0.30437300  1.0
  O  O28  1  0.77089200  0.50040200  0.66943300  1.0
  O  O29  1  0.43697400  0.46366800  0.16882000  1.0
  O  O30  1  0.54716400  0.92612500  0.98259200  1.0
  O  O31  1  0.08865600  0.77810500  0.54535900  1.0
  O  O32  1  0.95261500  0.74809000  0.84843600  1.0
  O  O33  1  0.60280900  0.80832900  0.71908400  1.0
  O  O34  1  0.56302600  0.53633200  0.83118000  1.0
  O  O35  1  0.22910800  0.49959800  0.33056700  1.0
  O  O36  1  0.91134400  0.22189500  0.45464100  1.0
  O  O37  1  0.45283600  0.07387500  0.01740800  1.0
  O  O38  1  0.39719100  0.19167100  0.28091600  1.0
  O  O39  1  0.01957000  0.17529300  0.69562700  1.0
  O  O40  1  0.05964400  0.80893100  0.09640000  1.0
  O  O41  1  0.42192400  0.11892100  0.78767200  1.0

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