TiCrP

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11580 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiCrP

MP-ID

mp-11580

Elements

Sites

Density

5.7265

g/cm³

Volume

113.82

Å³

Cell a

6.3773

Cell b

6.3772

Cell c

3.2316

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
16.05	5.5229	4.8	(1,-1,0,0)
16.05	5.5228	4.8	(1,0,-1,0)
16.05	5.5228	4.8	(0,1,-1,0)
27.60	3.2316	8.1	(0,0,0,1)
27.98	3.1886	2.3	(2,-1,-1,0)
27.98	3.1886	2.3	(1,-2,1,0)
27.98	3.1886	2.3	(1,1,-2,0)
32.09	2.7892	1.8	(1,-1,0,1)
32.09	2.7892	1.8	(1,0,-1,1)
32.09	2.7892	1.8	(0,1,-1,1)
32.42	2.7614	1.6	(2,-2,0,0)
32.42	2.7614	1.6	(2,0,-2,0)
32.42	2.7614	1.6	(0,2,-2,0)
39.71	2.2698	100.0	(2,-1,-1,1)
39.71	2.2697	100.0	(1,-2,1,1)
39.71	2.2697	100.0	(1,1,-2,1)
43.09	2.0994	67.0	(2,-2,0,1)
43.09	2.0994	67.0	(2,0,-2,1)
43.09	2.0994	66.9	(0,2,-2,1)
43.35	2.0875	27.5	(3,-2,-1,0)
43.35	2.0874	27.5	(3,-1,-2,0)
43.35	2.0874	27.5	(2,-3,1,0)
43.35	2.0874	27.5	(1,-3,2,0)
43.35	2.0874	27.5	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

-0.91035

eV/atom

Energy/atom

-13.24808

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2481

eV/atom

Volume/atom

12.65

Å³

c/a Ratio

0.5067

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0271

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000240

μB/Å³

Elastic Properties

K_VRH

206.197

GPa

G_VRH

123.545

GPa

Young's Modulus E

308.935

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.669

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.132

Lame λ

123.834

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.6342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2824

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.308

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmupi aaadsytj aaaemewu aaaeupga aaafijxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11580

Reference Citation

The crystal structure and related material properties of TiCrP were obtained from the Materials Project database (MP-ID: mp-11580, 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_TiCrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37725356
_cell_length_b   6.37719397
_cell_length_c   3.23161530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00070062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrP
_chemical_formula_sum   'Ti3 Cr3 P3'
_cell_volume   113.81789076
_cell_formula_units_Z   3
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
  Ti  Ti0  1  0.40439325  0.40438135  0.50000000  1.0
  Ti  Ti1  1  0.59559221  -0.00000330  0.50000000  1.0
  Ti  Ti2  1  0.00000846  0.59562576  0.50000000  1.0
  Cr  Cr3  1  0.00000033  0.25402773  -0.00000000  1.0
  Cr  Cr4  1  0.25403279  -0.00000487  -0.00000000  1.0
  Cr  Cr5  1  0.74597497  0.74596964  -0.00000000  1.0
  P  P6  1  0.66665431  0.33332769  -0.00000000  1.0
  P  P7  1  0.33333468  0.66667850  -0.00000000  1.0
  P  P8  1  0.00000899  -0.00000350  0.50000000  1.0

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