CaTi4(CuO4)3

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-647452 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

CaTi4(CuO4)3

MP-ID

mp-647452

Elements

Sites

Density

4.4165

g/cm³

Volume

230.92

Å³

Cell a

6.6941

Cell b

6.6941

Cell c

6.6941

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
16.22	5.4657	1.9	(1,0,0)
28.28	3.1557	1.8	(1,1,0)
32.77	2.7329	100.0	(2,0,0)
40.42	2.2314	17.1	(1,1,1)
47.02	1.9324	47.9	(2,2,-2)
58.50	1.5778	35.5	(2,2,0)
68.69	1.3664	25.5	(4,0,0)
78.21	1.2222	14.4	(4,2,-2)
82.84	1.1653	3.8	(3,3,-1)
87.42	1.1157	8.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.31752

eV/atom

Energy/atom

-7.58056

eV/atom

Energy above Hull

0.4365

eV/atom

Uncorrected Energy

-7.1684

eV/atom

Volume/atom

11.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

444.534

GPa

G_VRH

-100.878

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-4.407

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-22.092

Lame λ

511.786

GPa

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0620

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.862%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9155

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpest aaadtfee aaaefusk aaaetayz aaafwute

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647452

Reference Citation

The crystal structure and related material properties of CaTi4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-647452, 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…

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Raw CIF Data

# generated using pymatgen
data_CaTi4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69414254
_cell_length_b   6.69414254
_cell_length_c   6.69414254
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi4(CuO4)3
_chemical_formula_sum   'Ca1 Ti4 Cu3 O12'
_cell_volume   230.92075942
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti4  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.24679300  0.75320700  0.00000000  1.0
  O  O9  1  0.24679300  0.00000000  0.75320700  1.0
  O  O10  1  0.00000000  0.24679300  0.75320700  1.0
  O  O11  1  0.50641400  0.75320700  0.75320700  1.0
  O  O12  1  0.24679300  0.49358600  0.24679300  1.0
  O  O13  1  0.75320700  0.00000000  0.24679300  1.0
  O  O14  1  0.75320700  0.50641400  0.75320700  1.0
  O  O15  1  0.00000000  0.75320700  0.24679300  1.0
  O  O16  1  0.24679300  0.24679300  0.49358600  1.0
  O  O17  1  0.49358600  0.24679300  0.24679300  1.0
  O  O18  1  0.75320700  0.75320700  0.50641400  1.0
  O  O19  1  0.75320700  0.24679300  0.00000000  1.0

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