CrCuN6Cl5

高熵材料 HEA

MP-ID: mp-1006615 · Space group: Pn-3m (#224)

Materials Project API

Basic Information

Formula

CrCuN6Cl5

MP-ID

mp-1006615

Elements

Sites

Density

2.4040

g/cm³

Volume

1,041.22

Å³

Cell a

10.1356

Cell b

10.1356

Cell c

10.1356

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pn-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
12.35	7.1669	7.8	(1,1,0)
17.50	5.0678	75.5	(2,0,0)
21.48	4.1378	24.0	(2,1,1)
24.85	3.5835	40.3	(2,2,0)
26.38	3.3785	52.4	(3,0,0)
27.84	3.2052	25.6	(3,1,0)
30.55	2.9259	100.0	(2,2,2)
33.07	2.7088	8.0	(3,2,1)
35.43	2.5339	7.9	(4,0,0)
36.55	2.4582	5.2	(3,2,2)
37.65	2.3890	10.9	(3,3,0)
38.72	2.3253	2.1	(3,3,1)
39.77	2.2664	10.8	(4,2,0)
40.80	2.2118	1.1	(4,2,1)
41.80	2.1609	4.0	(3,3,2)
43.75	2.0689	13.8	(4,2,2)
45.64	1.9878	4.5	(4,3,1)
46.56	1.9506	1.3	(3,3,3)
49.24	1.8505	3.2	(5,2,1)
50.97	1.7917	69.1	(4,4,0)
51.82	1.7644	8.0	(4,4,1)
52.66	1.7382	5.9	(5,3,0)
53.49	1.7132	1.1	(5,3,1)
54.31	1.6893	11.7	(6,0,0)

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Energy Properties

Formation Energy/atom

1.16571

eV/atom

Energy/atom

-4.45157

eV/atom

Energy above Hull

1.8678

eV/atom

Uncorrected Energy

-4.2154

eV/atom

Volume/atom

20.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

0.1862

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.361%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4798

smaller = more stable mixing

VEC

5.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxjqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006615

Reference Citation

The crystal structure and related material properties of CrCuN6Cl5 were obtained from the Materials Project database (MP-ID: mp-1006615, 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_CrCuN6Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13556000
_cell_length_b   10.13556000
_cell_length_c   10.13556000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuN6Cl5
_chemical_formula_sum   'Cr4 Cu4 N24 Cl20'
_cell_volume   1041.22178653
_cell_formula_units_Z   4
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  0.75000000  0.25000000  0.25000000  1.0
  Cr  Cr1  1  0.25000000  0.75000000  0.25000000  1.0
  Cr  Cr2  1  0.25000000  0.25000000  0.75000000  1.0
  Cr  Cr3  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu4  1  0.25000000  0.75000000  0.75000000  1.0
  Cu  Cu5  1  0.75000000  0.25000000  0.75000000  1.0
  Cu  Cu6  1  0.75000000  0.75000000  0.25000000  1.0
  Cu  Cu7  1  0.25000000  0.25000000  0.25000000  1.0
  N  N8  1  0.86817200  0.34616600  0.34616600  1.0
  N  N9  1  0.13182800  0.65383400  0.34616600  1.0
  N  N10  1  0.13182800  0.34616600  0.65383400  1.0
  N  N11  1  0.86817200  0.65383400  0.65383400  1.0
  N  N12  1  0.34616600  0.34616600  0.86817200  1.0
  N  N13  1  0.65383400  0.34616600  0.13182800  1.0
  N  N14  1  0.34616600  0.65383400  0.13182800  1.0
  N  N15  1  0.65383400  0.65383400  0.86817200  1.0
  N  N16  1  0.34616600  0.86817200  0.34616600  1.0
  N  N17  1  0.34616600  0.13182800  0.65383400  1.0
  N  N18  1  0.65383400  0.13182800  0.34616600  1.0
  N  N19  1  0.65383400  0.86817200  0.65383400  1.0
  N  N20  1  0.63182800  0.15383400  0.15383400  1.0
  N  N21  1  0.36817200  0.84616600  0.15383400  1.0
  N  N22  1  0.36817200  0.15383400  0.84616600  1.0
  N  N23  1  0.63182800  0.84616600  0.84616600  1.0
  N  N24  1  0.15383400  0.15383400  0.63182800  1.0
  N  N25  1  0.84616600  0.15383400  0.36817200  1.0
  N  N26  1  0.15383400  0.84616600  0.36817200  1.0
  N  N27  1  0.84616600  0.84616600  0.63182800  1.0
  N  N28  1  0.15383400  0.63182800  0.15383400  1.0
  N  N29  1  0.15383400  0.36817200  0.84616600  1.0
  N  N30  1  0.84616600  0.36817200  0.15383400  1.0
  N  N31  1  0.84616600  0.63182800  0.84616600  1.0
  Cl  Cl32  1  0.36735400  0.63264600  0.63264600  1.0
  Cl  Cl33  1  0.63264600  0.36735400  0.63264600  1.0
  Cl  Cl34  1  0.63264600  0.63264600  0.36735400  1.0
  Cl  Cl35  1  0.36735400  0.36735400  0.36735400  1.0
  Cl  Cl36  1  0.13264600  0.86735400  0.86735400  1.0
  Cl  Cl37  1  0.86735400  0.13264600  0.86735400  1.0
  Cl  Cl38  1  0.86735400  0.86735400  0.13264600  1.0
  Cl  Cl39  1  0.13264600  0.13264600  0.13264600  1.0
  Cl  Cl40  1  0.00000000  0.50000000  0.75000000  1.0
  Cl  Cl41  1  0.00000000  0.50000000  0.25000000  1.0
  Cl  Cl42  1  0.50000000  0.75000000  0.00000000  1.0
  Cl  Cl43  1  0.50000000  0.25000000  0.00000000  1.0
  Cl  Cl44  1  0.75000000  0.00000000  0.50000000  1.0
  Cl  Cl45  1  0.25000000  0.00000000  0.50000000  1.0
  Cl  Cl46  1  0.50000000  0.00000000  0.75000000  1.0
  Cl  Cl47  1  0.50000000  0.00000000  0.25000000  1.0
  Cl  Cl48  1  0.00000000  0.75000000  0.50000000  1.0
  Cl  Cl49  1  0.00000000  0.25000000  0.50000000  1.0
  Cl  Cl50  1  0.75000000  0.50000000  0.00000000  1.0
  Cl  Cl51  1  0.25000000  0.50000000  0.00000000  1.0

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