Cs2ZrCu3F12

高熵材料 HEA

MP-ID: mp-9202 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Cs2ZrCu3F12

MP-ID

mp-9202

Elements

Sites

Density

4.0275

g/cm³

Volume

319.80

Å³

Cell a

8.1990

Cell b

8.1990

Cell c

8.1990

α Angle

52.36

β Angle

52.36

γ Angle

52.36

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
12.55	7.0553	3.5	(1,1,1)
16.44	5.3914	12.7	(1,1,0)
21.99	4.0426	21.6	(2,1,1)
24.61	3.6173	33.0	(1,0,-1)
25.25	3.5276	6.6	(2,2,2)
25.39	3.5076	100.0	(2,2,1)
27.71	3.2189	66.6	(2,1,0)
28.81	3.0989	46.0	(1,1,-1)
29.74	3.0039	43.4	(2,0,0)
32.89	2.7232	5.4	(3,2,2)
33.24	2.6957	2.7	(2,2,0)
35.55	2.5255	7.1	(3,2,1)
35.55	2.5255	3.5	(2,1,3)
35.65	2.5182	13.8	(3,1,1)
36.88	2.4373	1.3	(3,3,2)
38.24	2.3534	4.9	(2,0,-1)
38.27	2.3518	19.7	(3,3,3)
38.97	2.3110	3.2	(2,1,-1)
41.79	2.1615	2.9	(3,1,0)
43.32	2.0885	4.3	(2,-1,-1)
43.80	2.0667	23.6	(3,2,0)
44.84	2.0213	33.3	(4,2,2)
45.22	2.0053	7.0	(4,3,3)
45.28	2.0026	15.7	(3,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.74164

eV/atom

Energy/atom

-5.27699

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-4.9690

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

3.9318

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

74.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2338

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnen aaadqyhj aaadzbqz aaaetoht aaafyhol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9202

Reference Citation

The crystal structure and related material properties of Cs2ZrCu3F12 were obtained from the Materials Project database (MP-ID: mp-9202, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19901072
_cell_length_b   8.19901072
_cell_length_c   8.19900997
_cell_angle_alpha   52.35971960
_cell_angle_beta   52.35971960
_cell_angle_gamma   52.35971891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2ZrCu3F12
_chemical_formula_sum   'Cs2 Zr1 Cu3 F12'
_cell_volume   319.80132229
_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  0.89411600  0.89411600  0.89411600  1.0
  Cs  Cs1  1  0.10588400  0.10588400  0.10588400  1.0
  Zr  Zr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  F  F6  1  0.41735500  0.41735500  0.82542700  1.0
  F  F7  1  0.82542700  0.41735500  0.41735500  1.0
  F  F8  1  0.41735500  0.82542700  0.41735500  1.0
  F  F9  1  0.58264500  0.17457300  0.58264500  1.0
  F  F10  1  0.58264500  0.58264500  0.17457300  1.0
  F  F11  1  0.17457300  0.58264500  0.58264500  1.0
  F  F12  1  0.57605500  0.19241000  0.19241000  1.0
  F  F13  1  0.19241000  0.19241000  0.57605500  1.0
  F  F14  1  0.19241000  0.57605500  0.19241000  1.0
  F  F15  1  0.80759000  0.42394500  0.80759000  1.0
  F  F16  1  0.42394500  0.80759000  0.80759000  1.0
  F  F17  1  0.80759000  0.80759000  0.42394500  1.0

Get direct link