CrH10SO9

High-Entropy Materials HEA

MP-ID: mp-744790 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CrH10SO9

MP-ID

mp-744790

Elements

Sites

Density

1.5530

g/cm³

Volume

509.26

Å³

Cell a

5.8907

Cell b

7.2676

Cell c

12.3961

α Angle

75.51

β Angle

85.85

γ Angle

82.76

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
7.37	11.9910	1.5	(0,0,1)
12.66	6.9924	11.4	(0,1,0)
13.01	6.8049	58.2	(0,1,1)
14.78	5.9955	6.6	(0,0,2)
15.18	5.8385	4.0	(1,0,0)
16.15	5.4865	39.2	(0,1,-1)
16.60	5.3393	10.1	(1,0,1)
16.97	5.2237	6.3	(0,1,2)
17.17	5.1638	29.4	(1,0,-1)
18.66	4.7541	100.0	(1,1,1)
20.78	4.2745	63.2	(1,0,2)
20.88	4.2539	5.3	(1,-1,0)
21.33	4.1661	2.3	(1,-1,-1)
21.42	4.1493	1.1	(1,1,2)
21.45	4.1418	13.8	(1,1,-1)
21.69	4.0968	13.3	(1,0,-2)
21.75	4.0860	13.7	(0,1,-2)
22.24	3.9970	12.2	(0,0,3)
22.78	3.9041	2.4	(0,1,3)
22.99	3.8686	8.6	(1,-1,1)
24.19	3.6790	1.5	(1,-1,-2)
24.73	3.6005	5.3	(0,2,1)
25.48	3.4962	10.5	(0,2,0)
26.11	3.4133	1.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.22534

eV/atom

Energy/atom

-5.61933

eV/atom

Energy above Hull

0.2763

eV/atom

Uncorrected Energy

-5.2297

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

2.1044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9792

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.476

Element Family

Alkali-AlkEarth

Solute Fraction

0.524

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

221.3155

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6367

smaller = more stable mixing

VEC

2.762

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.006

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7260

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuyls aaaczmei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-744790

Reference Citation

The crystal structure and related material properties of CrH10SO9 were obtained from the Materials Project database (MP-ID: mp-744790, 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_CrH10SO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89069100
_cell_length_b   7.26760112
_cell_length_c   12.39608377
_cell_angle_alpha   75.50960605
_cell_angle_beta   85.85477283
_cell_angle_gamma   82.76273745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrH10SO9
_chemical_formula_sum   'Cr2 H20 S2 O18'
_cell_volume   509.25685441
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  H  H2  1  0.34248900  0.04284100  0.26647000  1.0
  H  H3  1  0.65751100  0.95715900  0.73353000  1.0
  H  H4  1  0.41951500  0.52409800  0.82418100  1.0
  H  H5  1  0.58048500  0.47590200  0.17581900  1.0
  H  H6  1  0.93152900  0.63875300  0.29182600  1.0
  H  H7  1  0.06847100  0.36124700  0.70817400  1.0
  H  H8  1  0.32649400  0.69891300  0.08989000  1.0
  H  H9  1  0.67350600  0.30108700  0.91011000  1.0
  H  H10  1  0.39481400  0.29251700  0.39909500  1.0
  H  H11  1  0.60518600  0.70748300  0.60090500  1.0
  H  H12  1  0.17318100  0.78478000  0.49014800  1.0
  H  H13  1  0.82681900  0.21522000  0.50985200  1.0
  H  H14  1  0.33986000  0.09054400  0.45978400  1.0
  H  H15  1  0.66014000  0.90945600  0.54021600  1.0
  H  H16  1  0.75552900  0.73917700  0.36507700  1.0
  H  H17  1  0.24447100  0.26082300  0.63492300  1.0
  H  H18  1  0.74745000  0.28359500  0.03564200  1.0
  H  H19  1  0.25255000  0.71640500  0.96435800  1.0
  H  H20  1  0.56101400  0.67337300  0.20974000  1.0
  H  H21  1  0.43898600  0.32662700  0.79026000  1.0
  S  S22  1  0.70331600  0.04043300  0.22866000  1.0
  S  S23  1  0.29668400  0.95956700  0.77134000  1.0
  O  O24  1  0.70807200  0.24916600  0.17843700  1.0
  O  O25  1  0.29192800  0.75083400  0.82156300  1.0
  O  O26  1  0.82087800  0.61236400  0.35543000  1.0
  O  O27  1  0.17912200  0.38763600  0.64457000  1.0
  O  O28  1  0.45189400  0.15441400  0.40582200  1.0
  O  O29  1  0.54810600  0.84558600  0.59417800  1.0
  O  O30  1  0.43785900  0.99644800  0.20766300  1.0
  O  O31  1  0.56214100  0.00355200  0.79233700  1.0
  O  O32  1  0.83626400  0.92840400  0.15000700  1.0
  O  O33  1  0.16373600  0.07159600  0.84999300  1.0
  O  O34  1  0.19288500  0.74526700  0.03610800  1.0
  O  O35  1  0.80711500  0.25473300  0.96389200  1.0
  O  O36  1  0.25058500  0.49928500  0.42257100  1.0
  O  O37  1  0.74941500  0.50071500  0.57742900  1.0
  O  O38  1  0.01469200  0.75560900  0.51226600  1.0
  O  O39  1  0.98530800  0.24439100  0.48773400  1.0
  O  O40  1  0.53878300  0.61556400  0.14907500  1.0
  O  O41  1  0.46121700  0.38443600  0.85092500  1.0

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