CaZr(SiTc2)4

高熵材料 HEA

MP-ID: mp-3295422 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaZr(SiTc2)4

MP-ID

mp-3295422

Elements

Sites

Density

7.8538

g/cm³

Volume

217.27

Å³

Cell a

7.2589

Cell b

7.2589

Cell c

4.1249

α Angle

90.00

β Angle

90.00

γ Angle

88.54

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.20	7.2565	18.1	(1,0,0)
17.06	5.1978	33.8	(1,1,0)
17.50	5.0670	42.2	(1,-1,0)
21.54	4.1249	1.1	(0,0,1)
27.61	3.2311	42.6	(1,1,1)
27.89	3.1989	22.0	(1,-1,1)
34.96	2.5667	66.7	(2,1,1)
35.42	2.5346	56.4	(2,-1,1)
35.43	2.5335	2.7	(2,-2,0)
37.17	2.4188	2.6	(3,0,0)
38.95	2.3125	45.3	(3,1,0)
39.57	2.2774	37.7	(3,-1,0)
41.05	2.1989	59.4	(2,2,1)
41.85	2.1588	100.0	(2,-2,1)
43.37	2.0866	1.8	(3,0,1)
43.90	2.0624	69.7	(0,0,2)
44.48	2.0367	11.8	(3,2,0)
44.94	2.0171	64.3	(3,1,1)
45.50	1.9937	32.4	(3,-1,1)
45.60	1.9893	2.5	(3,-2,0)
45.73	1.9839	1.4	(1,0,2)
47.42	1.9170	4.8	(1,1,2)
47.60	1.9103	6.2	(1,-1,2)
49.94	1.8262	3.8	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.51681

eV/atom

Energy/atom

-19.98827

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9883

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

0.5683

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

2.0218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2646

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.118

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295422

Reference Citation

The crystal structure and related material properties of CaZr(SiTc2)4 were obtained from the Materials Project database (MP-ID: mp-3295422, 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_CaZr(SiTc2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25888187
_cell_length_b   7.25888187
_cell_length_c   4.12487940
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.53911806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr(SiTc2)4
_chemical_formula_sum   'Ca1 Zr1 Si4 Tc8'
_cell_volume   217.27488485
_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  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si2  1  0.20282695  0.79717305  0.00000000  1.0
  Si  Si3  1  0.28718460  0.28718460  0.50000000  1.0
  Si  Si4  1  0.71281540  0.71281540  0.50000000  1.0
  Si  Si5  1  0.79717305  0.20282695  0.00000000  1.0
  Tc  Tc6  1  0.60364653  0.14805158  0.50000000  1.0
  Tc  Tc7  1  0.39635347  0.85194842  0.50000000  1.0
  Tc  Tc8  1  0.14805158  0.60364653  0.50000000  1.0
  Tc  Tc9  1  0.85194842  0.39635347  0.50000000  1.0
  Tc  Tc10  1  0.08767736  0.34032153  0.00000000  1.0
  Tc  Tc11  1  0.91232264  0.65967847  0.00000000  1.0
  Tc  Tc12  1  0.65967847  0.91232264  0.00000000  1.0
  Tc  Tc13  1  0.34032153  0.08767736  0.00000000  1.0

Get direct link