Ho6MgCd22P

高熵材料 HEA

MP-ID: mp-3294273 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ho6MgCd22P

MP-ID

mp-3294273

Elements

Sites

Density

8.8113

g/cm³

Volume

662.97

Å³

Cell a

9.7874

Cell b

9.7874

Cell c

9.7874

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
11.07	7.9914	1.1	(1,0,0)
12.79	6.9208	4.8	(1,1,0)
18.13	4.8937	1.5	(1,0,-1)
22.25	3.9957	1.1	(2,0,0)
28.10	3.1755	3.9	(2,0,-1)
28.85	3.0951	2.2	(2,1,-1)
31.67	2.8254	15.8	(1,3,0)
31.67	2.8254	15.8	(3,3,2)
33.64	2.6638	41.9	(0,3,0)
33.64	2.6638	51.2	(2,2,-1)
36.73	2.4469	20.0	(0,2,-2)
36.73	2.4469	100.0	(4,2,2)
38.48	2.3396	9.9	(3,1,-1)
38.48	2.3396	2.0	(4,3,2)
39.05	2.3069	18.6	(3,0,-1)
41.25	2.1885	2.2	(2,-1,3)
41.25	2.1885	4.5	(3,2,-1)
42.84	2.1108	2.8	(1,0,4)
42.84	2.1108	5.5	(4,1,0)
43.36	2.0867	1.9	(2,0,4)
43.36	2.0867	5.7	(2,2,-2)
46.88	1.9382	3.5	(3,-2,0)
46.88	1.9382	1.5	(5,3,3)
50.66	1.8020	5.3	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.36865

eV/atom

Energy/atom

-22.12762

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1276

eV/atom

Volume/atom

22.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.033

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

0.9894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2185

smaller = more stable mixing

VEC

11.233

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.373

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294273

Reference Citation

The crystal structure and related material properties of Ho6MgCd22P were obtained from the Materials Project database (MP-ID: mp-3294273, 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_Ho6MgCd22P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78742878
_cell_length_b   9.78742965
_cell_length_c   9.78743029
_cell_angle_alpha   60.00000437
_cell_angle_beta   60.00000143
_cell_angle_gamma   60.00000389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho6MgCd22P
_chemical_formula_sum   'Ho6 Mg1 Cd22 P1'
_cell_volume   662.96558498
_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
  Ho  Ho0  1  0.80008678  0.80008678  0.19991322  1.0
  Ho  Ho1  1  0.19991322  0.80008678  0.19991322  1.0
  Ho  Ho2  1  0.80008678  0.19991322  0.19991322  1.0
  Ho  Ho3  1  0.19991322  0.19991322  0.80008678  1.0
  Ho  Ho4  1  0.80008678  0.19991322  0.80008678  1.0
  Ho  Ho5  1  0.19991322  0.80008678  0.80008678  1.0
  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd7  1  0.83354108  0.83354108  0.49937676  1.0
  Cd  Cd8  1  0.83354108  0.49937676  0.83354108  1.0
  Cd  Cd9  1  0.49937676  0.83354108  0.83354108  1.0
  Cd  Cd10  1  0.83354108  0.83354108  0.83354108  1.0
  Cd  Cd11  1  0.16645892  0.16645892  0.50062324  1.0
  Cd  Cd12  1  0.16645892  0.50062324  0.16645892  1.0
  Cd  Cd13  1  0.50062324  0.16645892  0.16645892  1.0
  Cd  Cd14  1  0.16645892  0.16645892  0.16645892  1.0
  Cd  Cd15  1  0.62052553  0.62052553  0.13842340  1.0
  Cd  Cd16  1  0.62052553  0.13842340  0.62052553  1.0
  Cd  Cd17  1  0.13842340  0.62052553  0.62052553  1.0
  Cd  Cd18  1  0.62052553  0.62052553  0.62052553  1.0
  Cd  Cd19  1  0.37947447  0.37947447  0.86157660  1.0
  Cd  Cd20  1  0.37947447  0.86157660  0.37947447  1.0
  Cd  Cd21  1  0.86157660  0.37947447  0.37947447  1.0
  Cd  Cd22  1  0.37947447  0.37947447  0.37947447  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  P  P29  1  0.00000000  0.00000000  0.00000000  1.0

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