Ca8DyPaIr4

高熵材料 HEA

MP-ID: mp-3295738 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ca8DyPaIr4

MP-ID

mp-3295738

Elements

Sites

Density

6.2824

g/cm³

Volume

391.99

Å³

Cell a

6.6725

Cell b

7.3349

Cell c

8.7523

α Angle

97.29

β Angle

112.50

γ Angle

90.05

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
11.05	8.0093	100.0	(0,0,1)
12.18	7.2650	4.3	(0,1,0)
14.37	6.1632	45.6	(1,0,-1)
14.39	6.1558	45.3	(1,0,0)
15.30	5.7925	1.4	(0,1,-1)
18.38	4.8267	6.5	(1,-1,0)
18.39	4.8250	6.7	(1,1,-1)
19.36	4.5839	20.0	(1,-1,-1)
19.40	4.5763	19.8	(1,1,0)
21.29	4.1724	3.3	(1,0,-2)
21.33	4.1655	3.3	(1,0,1)
22.20	4.0046	2.0	(0,0,2)
23.42	3.7977	26.5	(1,1,-2)
23.44	3.7950	26.6	(1,-1,1)
25.49	3.4941	3.3	(0,2,-1)
25.73	3.4619	5.0	(1,-1,-2)
25.78	3.4561	5.0	(1,1,1)
27.84	3.2050	1.8	(1,-2,0)
27.85	3.2030	1.8	(1,2,-1)
28.34	3.1491	5.1	(0,2,1)
29.18	3.0607	4.8	(1,-2,-1)
29.21	3.0571	4.8	(1,2,0)
29.45	3.0331	2.6	(2,-1,-1)
29.47	3.0305	2.7	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.50531

eV/atom

Energy/atom

-27.26114

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2611

eV/atom

Volume/atom

28.00

Å³

c/a Ratio

1.3117

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0284

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.6872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.070%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5266

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295738

Reference Citation

The crystal structure and related material properties of Ca8DyPaIr4 were obtained from the Materials Project database (MP-ID: mp-3295738, 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_Ca8DyPaIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67247757
_cell_length_b   7.33485366
_cell_length_c   8.75225486
_cell_angle_alpha   97.28697834
_cell_angle_beta   112.49639563
_cell_angle_gamma   90.05205727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8DyPaIr4
_chemical_formula_sum   'Ca8 Dy1 Pa1 Ir4'
_cell_volume   391.98583363
_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  0.80425971  0.07942102  0.82419013  1.0
  Ca  Ca1  1  0.98013392  0.42050955  0.17565025  1.0
  Ca  Ca2  1  0.19876275  0.91702750  0.17512805  1.0
  Ca  Ca3  1  0.02350244  0.58324378  0.82498741  1.0
  Ca  Ca4  1  0.19712056  0.18515348  0.56149922  1.0
  Ca  Ca5  1  0.63562912  0.31481623  0.43827104  1.0
  Ca  Ca6  1  0.79379563  0.81495338  0.42875531  1.0
  Ca  Ca7  1  0.36518846  0.68473233  0.57132867  1.0
  Dy  Dy8  1  0.56695891  0.75031511  0.00013888  1.0
  Pa  Pa9  1  0.44267081  0.25005437  0.99997379  1.0
  Ir  Ir10  1  0.58810078  0.42003022  0.80219107  1.0
  Ir  Ir11  1  0.78574241  0.08004835  0.19872218  1.0
  Ir  Ir12  1  0.40308161  0.54798930  0.18823634  1.0
  Ir  Ir13  1  0.21505188  0.95170537  0.81092766  1.0

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