CsNa7Ta8O24

高熵材料 HEA

MP-ID: mp-997591 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CsNa7Ta8O24

MP-ID

mp-997591

Elements

Sites

Density

6.8845

g/cm³

Volume

512.65

Å³

Cell a

8.0034

Cell b

8.0034

Cell c

8.0034

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-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 18)

2θ	d (Å)	I	hkl
11.06	8.0034	1.5	(1,0,0)
15.66	5.6593	2.2	(1,1,0)
19.21	4.6208	1.0	(1,1,1)
22.21	4.0017	76.2	(2,0,0)
24.88	3.5792	2.2	(2,1,0)
27.29	3.2674	1.4	(2,1,1)
31.62	2.8296	100.0	(2,2,0)
33.59	2.6678	1.1	(2,2,1)
38.98	2.3104	8.2	(2,2,2)
45.32	2.0009	32.0	(4,0,0)
51.03	1.7896	32.6	(4,2,0)
56.31	1.6337	40.4	(4,2,2)
66.03	1.4148	19.5	(4,4,0)
70.61	1.3339	15.3	(4,4,2)
75.06	1.2655	17.4	(6,2,0)
79.43	1.2066	4.6	(6,2,2)
83.73	1.1552	6.5	(4,4,4)
87.99	1.1099	7.1	(6,4,0)

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Energy Properties

Formation Energy/atom

-3.01079

eV/atom

Energy/atom

-8.61045

eV/atom

Energy above Hull

0.0480

eV/atom

Uncorrected Energy

-8.1983

eV/atom

Volume/atom

12.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0256

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5270

J/mol·K

Ω Parameter

1.7878

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.099%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1102

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.641

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacettu aaacmywv aaadzwis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997591

Reference Citation

The crystal structure and related material properties of CsNa7Ta8O24 were obtained from the Materials Project database (MP-ID: mp-997591, 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_CsNa7Ta8O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00338400
_cell_length_b   8.00338400
_cell_length_c   8.00338400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNa7Ta8O24
_chemical_formula_sum   'Cs1 Na7 Ta8 O24'
_cell_volume   512.65000287
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.50000000  1.0
  Na  Na2  1  0.00000000  0.50000000  0.00000000  1.0
  Na  Na3  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na4  1  0.50000000  0.00000000  0.00000000  1.0
  Na  Na5  1  0.50000000  0.00000000  0.50000000  1.0
  Na  Na6  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na7  1  0.50000000  0.50000000  0.50000000  1.0
  Ta  Ta8  1  0.25186000  0.25186000  0.25186000  1.0
  Ta  Ta9  1  0.25186000  0.25186000  0.74814000  1.0
  Ta  Ta10  1  0.25186000  0.74814000  0.25186000  1.0
  Ta  Ta11  1  0.25186000  0.74814000  0.74814000  1.0
  Ta  Ta12  1  0.74814000  0.25186000  0.25186000  1.0
  Ta  Ta13  1  0.74814000  0.25186000  0.74814000  1.0
  Ta  Ta14  1  0.74814000  0.74814000  0.25186000  1.0
  Ta  Ta15  1  0.74814000  0.74814000  0.74814000  1.0
  O  O16  1  0.25700400  0.00000000  0.25700400  1.0
  O  O17  1  0.25700400  0.00000000  0.74299600  1.0
  O  O18  1  0.25203200  0.50000000  0.25203200  1.0
  O  O19  1  0.25203200  0.50000000  0.74796800  1.0
  O  O20  1  0.74299600  0.00000000  0.25700400  1.0
  O  O21  1  0.74299600  0.00000000  0.74299600  1.0
  O  O22  1  0.74796800  0.50000000  0.25203200  1.0
  O  O23  1  0.74796800  0.50000000  0.74796800  1.0
  O  O24  1  0.00000000  0.25700400  0.25700400  1.0
  O  O25  1  0.00000000  0.25700400  0.74299600  1.0
  O  O26  1  0.00000000  0.74299600  0.25700400  1.0
  O  O27  1  0.00000000  0.74299600  0.74299600  1.0
  O  O28  1  0.50000000  0.25203200  0.25203200  1.0
  O  O29  1  0.50000000  0.25203200  0.74796800  1.0
  O  O30  1  0.50000000  0.74796800  0.25203200  1.0
  O  O31  1  0.50000000  0.74796800  0.74796800  1.0
  O  O32  1  0.25700400  0.25700400  0.00000000  1.0
  O  O33  1  0.25203200  0.25203200  0.50000000  1.0
  O  O34  1  0.25700400  0.74299600  0.00000000  1.0
  O  O35  1  0.25203200  0.74796800  0.50000000  1.0
  O  O36  1  0.74299600  0.25700400  0.00000000  1.0
  O  O37  1  0.74796800  0.25203200  0.50000000  1.0
  O  O38  1  0.74299600  0.74299600  0.00000000  1.0
  O  O39  1  0.74796800  0.74796800  0.50000000  1.0

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