Ca2Tm(Zn3Ni2)3

高熵材料 HEA

MP-ID: mp-3295899 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ca2Tm(Zn3Ni2)3

MP-ID

mp-3295899

Elements

Sites

Density

7.1672

g/cm³

Volume

275.69

Å³

Cell a

8.7729

Cell b

8.7729

Cell c

4.1363

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
11.65	7.5975	54.4	(1,0,-1,0)
20.24	4.3864	12.8	(2,-1,-1,0)
21.48	4.1363	12.9	(0,0,0,1)
24.50	3.6328	8.0	(1,0,-1,1)
29.69	3.0093	3.4	(2,-1,-1,1)
31.15	2.8716	4.2	(3,-1,-2,0)
31.15	2.8716	2.1	(2,-3,1,0)
31.99	2.7979	48.9	(2,0,-2,1)
35.45	2.5325	23.0	(3,0,-3,0)
38.15	2.3589	47.5	(3,-1,-2,1)
38.15	2.3589	9.5	(2,-3,1,1)
41.16	2.1932	30.2	(4,-2,-2,0)
41.16	2.1932	15.1	(2,-4,2,0)
41.82	2.1598	41.9	(3,0,-3,1)
42.92	2.1072	1.5	(3,1,-4,0)
42.92	2.1072	7.3	(4,-1,-3,0)
43.77	2.0682	48.0	(0,0,0,2)
45.45	1.9955	4.1	(1,0,-1,2)
46.89	1.9377	100.0	(4,-2,-2,1)
47.89	1.8994	4.9	(4,0,-4,0)
47.89	1.8994	9.8	(4,-4,0,0)
48.68	1.8707	2.4	(2,-1,-1,2)
52.50	1.7430	1.8	(5,-2,-3,0)
54.69	1.6782	2.2	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.34219

eV/atom

Energy/atom

-11.52460

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5246

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.4715

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Zn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.7408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2798

smaller = more stable mixing

VEC

10.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295899

Reference Citation

The crystal structure and related material properties of Ca2Tm(Zn3Ni2)3 were obtained from the Materials Project database (MP-ID: mp-3295899, 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_Ca2Tm(Zn3Ni2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77285222
_cell_length_b   8.77285115
_cell_length_c   4.13629213
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Tm(Zn3Ni2)3
_chemical_formula_sum   'Ca2 Tm1 Zn9 Ni6'
_cell_volume   275.69154056
_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  0.33333300  0.66666700  0.00000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm2  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn6  1  0.28933286  1.00000000  0.00000000  1.0
  Zn  Zn7  1  0.28933286  0.28933286  0.00000000  1.0
  Zn  Zn8  1  0.00000000  0.71066714  0.00000000  1.0
  Zn  Zn9  1  1.00000000  0.28933286  0.00000000  1.0
  Zn  Zn10  1  0.71066714  0.71066714  0.00000000  1.0
  Zn  Zn11  1  0.71066714  0.00000000  0.00000000  1.0
  Ni  Ni12  1  0.17835554  0.35671108  0.50000000  1.0
  Ni  Ni13  1  0.82164446  0.17835554  0.50000000  1.0
  Ni  Ni14  1  0.35671108  0.17835554  0.50000000  1.0
  Ni  Ni15  1  0.64328892  0.82164446  0.50000000  1.0
  Ni  Ni16  1  0.17835554  0.82164446  0.50000000  1.0
  Ni  Ni17  1  0.82164446  0.64328892  0.50000000  1.0

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