Navigation

HEAS Data Platform · Materials Science Database

Cs2NaCaF6

高熵材料 HEA

MP-ID: mp-989572 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Cs2NaCaF6
MP-ID
mp-989572
Elements
4
Sites
10
Density
3.7227
g/cm³
Volume
197.55
ų
Cell a
6.5372
Å
Cell b
6.5372
Å
Cell c
6.5372
Å
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
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
2θd (Å)Ihkl
16.61 5.3376 1.4 (1,1,1)
19.20 4.6225 31.5 (1,1,0)
27.28 3.2686 100.0 (2,1,1)
33.58 2.6688 45.8 (2,2,2)
38.97 2.3113 45.4 (2,2,0)
43.79 2.0673 16.2 (3,2,1)
48.22 1.8871 41.4 (3,3,2)
56.29 1.6343 28.4 (4,2,2)
60.04 1.5408 8.7 (4,3,3)
63.66 1.4618 18.3 (4,3,1)
67.16 1.3937 15.9 (4,4,2)
70.58 1.3344 9.1 (4,4,4)
73.93 1.2821 4.1 (5,3,2)
77.22 1.2354 21.3 (5,4,3)
83.69 1.1556 4.2 (4,4,0)
86.89 1.1211 5.9 (5,5,4)
Get direct link

Energy Properties

Formation Energy/atom
-3.05074
eV/atom
Energy/atom
-4.71582
eV/atom
Energy above Hull
0.0099
eV/atom
Uncorrected Energy
-4.4386
eV/atom
Volume/atom
19.75
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.9995
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.005060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
4.4543
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
73.829%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.5210
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.490
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (5)
aaadmhaw aaaduppk aaadxuaa aaaeplmi aaafazuq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989572
Reference Citation

The crystal structure and related material properties of Cs2NaCaF6 were obtained from the Materials Project database (MP-ID: mp-989572, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Cs2NaCaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53724179
_cell_length_b   6.53724179
_cell_length_c   6.53724179
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaCaF6
_chemical_formula_sum   'Cs2 Na1 Ca1 F6'
_cell_volume   197.54618504
_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  0.75000000  0.75000000  0.75000000  1.0
  Cs  Cs1  1  0.25000000  0.25000000  0.25000000  1.0
  Na  Na2  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca3  1  0.50000000  0.50000000  0.50000000  1.0
  F  F4  1  0.74577500  0.25422500  0.25422500  1.0
  F  F5  1  0.74577500  0.25422500  0.74577500  1.0
  F  F6  1  0.25422500  0.74577500  0.25422500  1.0
  F  F7  1  0.25422500  0.25422500  0.74577500  1.0
  F  F8  1  0.74577500  0.74577500  0.25422500  1.0
  F  F9  1  0.25422500  0.74577500  0.74577500  1.0
Get direct link