Ti2CrP2Pd

高熵材料 HEA

MP-ID: mp-3293923 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ti2CrP2Pd

MP-ID

mp-3293923

Elements

Sites

Density

6.3939

g/cm³

Volume

164.18

Å³

Cell a

3.5887

Cell b

6.2286

Cell c

7.3457

α Angle

90.67

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
12.05	7.3452	39.5	(0,0,1)
14.22	6.2282	10.5	(0,1,0)
18.57	4.7779	35.4	(0,1,-1)
18.79	4.7233	9.6	(0,1,1)
24.23	3.6726	14.9	(0,0,2)
27.67	3.2244	4.5	(1,0,1)
28.06	3.1798	17.4	(0,1,-2)
28.36	3.1475	1.6	(0,1,2)
28.67	3.1141	1.0	(0,2,0)
28.71	3.1095	14.1	(1,1,0)
31.17	2.8694	15.0	(1,1,-1)
31.30	2.8575	33.1	(1,1,1)
31.33	2.8551	4.7	(0,2,1)
34.96	2.5667	8.3	(1,0,2)
37.80	2.3800	39.2	(1,1,-2)
38.03	2.3663	100.0	(1,1,2)
38.10	2.3616	23.1	(0,2,2)
38.27	2.3520	99.9	(1,2,0)
39.39	2.2877	40.6	(0,1,-3)
39.71	2.2697	6.8	(0,1,3)
40.15	2.2457	84.0	(1,2,-1)
40.37	2.2343	19.7	(1,2,1)
43.60	2.0761	2.5	(0,3,0)
44.81	2.0225	68.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.95831

eV/atom

Energy/atom

-14.61055

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6106

eV/atom

Volume/atom

13.68

Å³

c/a Ratio

2.0469

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0433

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018540

μB/Å³

Elastic Properties

Elastic data not available

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.5016

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3093

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.315

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293923

Reference Citation

The crystal structure and related material properties of Ti2CrP2Pd were obtained from the Materials Project database (MP-ID: mp-3293923, 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_Ti2CrP2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58871642
_cell_length_b   6.22862212
_cell_length_c   7.34565074
_cell_angle_alpha   90.66755605
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrP2Pd
_chemical_formula_sum   'Ti4 Cr2 P4 Pd2'
_cell_volume   164.18441257
_cell_formula_units_Z   2
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  0.25000000  0.53673132  0.16398518  1.0
  Ti  Ti1  1  0.75000000  0.46326868  0.83601482  1.0
  Ti  Ti2  1  0.75000000  0.97283250  0.67790755  1.0
  Ti  Ti3  1  0.25000000  0.02716750  0.32209245  1.0
  Cr  Cr4  1  0.75000000  0.85791595  0.05941202  1.0
  Cr  Cr5  1  0.25000000  0.14208405  0.94058798  1.0
  P  P6  1  0.25000000  0.76636184  0.87822771  1.0
  P  P7  1  0.75000000  0.23363816  0.12177229  1.0
  P  P8  1  0.75000000  0.75142029  0.35932181  1.0
  P  P9  1  0.25000000  0.24857971  0.64067819  1.0
  Pd  Pd10  1  0.25000000  0.64917760  0.56617565  1.0
  Pd  Pd11  1  0.75000000  0.35082240  0.43382435  1.0

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