Ca18DyCd8N7

高熵材料 HEA

MP-ID: mp-3293475 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca18DyCd8N7

MP-ID

mp-3293475

Elements

Sites

Density

3.9630

g/cm³

Volume

788.27

Å³

Cell a

10.3688

Cell b

10.3688

Cell c

10.3688

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.45	8.4661	5.7	(1,0,0)
12.07	7.3319	7.6	(1,1,0)
17.10	5.1844	31.8	(1,0,-1)
20.08	4.4213	11.9	(2,1,0)
26.50	3.3641	3.9	(1,0,-2)
26.50	3.3641	1.3	(3,1,1)
27.20	3.2789	4.2	(2,1,-1)
27.20	3.2789	2.1	(2,-1,1)
31.71	2.8220	100.0	(3,2,0)
36.24	2.4786	7.3	(1,3,-1)
36.24	2.4786	7.3	(2,1,-2)
36.77	2.4440	60.9	(3,0,-1)
38.84	2.3185	1.7	(3,2,-1)
40.33	2.2362	5.8	(1,4,0)
40.33	2.2362	1.9	(4,1,0)
40.82	2.2106	4.9	(2,4,0)
40.82	2.2106	1.6	(4,2,0)
44.10	2.0533	1.3	(4,3,0)
46.34	1.9595	2.1	(1,4,-1)
47.63	1.9091	8.7	(4,2,-1)
49.74	1.8330	1.0	(4,4,0)
51.38	1.7782	7.0	(5,1,0)
52.99	1.7281	37.4	(3,0,-3)
63.08	1.4738	3.0	(3,6,0)

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Energy Properties

Formation Energy/atom

-0.76293

eV/atom

Energy/atom

-12.03976

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0398

eV/atom

Volume/atom

23.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.529

Element Family

Alkali-AlkEarth

Solute Fraction

0.471

Interstitial Fraction

0.206

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1063

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1974

J/mol·K

Ω Parameter

0.0961

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7896

smaller = more stable mixing

VEC

5.206

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-75.888

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7980

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293475

Reference Citation

The crystal structure and related material properties of Ca18DyCd8N7 were obtained from the Materials Project database (MP-ID: mp-3293475, 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_Ca18DyCd8N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36883310
_cell_length_b   10.36883421
_cell_length_c   10.36883398
_cell_angle_alpha   60.00000075
_cell_angle_beta   59.99999719
_cell_angle_gamma   59.99999624
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca18DyCd8N7
_chemical_formula_sum   'Ca18 Dy1 Cd8 N7'
_cell_volume   788.26949122
_cell_formula_units_Z   1
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  0.17138238  0.50000000  0.82861762  1.0
  Ca  Ca1  1  0.50000000  0.82861762  0.17138238  1.0
  Ca  Ca2  1  0.82861762  0.17138238  0.50000000  1.0
  Ca  Ca3  1  0.16575447  0.83424553  0.16575447  1.0
  Ca  Ca4  1  0.82861762  0.50000000  0.17138238  1.0
  Ca  Ca5  1  0.17138238  0.82861762  0.50000000  1.0
  Ca  Ca6  1  0.16575447  0.16575447  0.83424553  1.0
  Ca  Ca7  1  0.17138238  0.50000000  0.50000000  1.0
  Ca  Ca8  1  0.83424553  0.83424553  0.16575447  1.0
  Ca  Ca9  1  0.83424553  0.16575447  0.83424553  1.0
  Ca  Ca10  1  0.50000000  0.82861762  0.50000000  1.0
  Ca  Ca11  1  0.50000000  0.50000000  0.17138238  1.0
  Ca  Ca12  1  0.16575447  0.83424553  0.83424553  1.0
  Ca  Ca13  1  0.50000000  0.17138238  0.82861762  1.0
  Ca  Ca14  1  0.50000000  0.17138238  0.50000000  1.0
  Ca  Ca15  1  0.82861762  0.50000000  0.50000000  1.0
  Ca  Ca16  1  0.83424553  0.16575447  0.16575447  1.0
  Ca  Ca17  1  0.50000000  0.50000000  0.82861762  1.0
  Dy  Dy18  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd19  1  0.17549637  0.17549637  0.47350890  1.0
  Cd  Cd20  1  0.82450363  0.52649110  0.82450363  1.0
  Cd  Cd21  1  0.47350890  0.17549637  0.17549637  1.0
  Cd  Cd22  1  0.17549637  0.47350890  0.17549637  1.0
  Cd  Cd23  1  0.52649110  0.82450363  0.82450363  1.0
  Cd  Cd24  1  0.17549637  0.17549637  0.17549637  1.0
  Cd  Cd25  1  0.82450363  0.82450363  0.82450363  1.0
  Cd  Cd26  1  0.82450363  0.82450363  0.52649110  1.0
  N  N27  1  0.66768862  0.33231138  0.66768862  1.0
  N  N28  1  0.66768862  0.33231138  0.33231138  1.0
  N  N29  1  0.33231138  0.66768862  0.66768862  1.0
  N  N30  1  0.33231138  0.66768862  0.33231138  1.0
  N  N31  1  0.33231138  0.33231138  0.66768862  1.0
  N  N32  1  0.66768862  0.66768862  0.33231138  1.0
  N  N33  1  0.00000000  0.00000000  0.00000000  1.0

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