HfTc(PRu)2

高熵材料 HEA

MP-ID: mp-3295664 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

HfTc(PRu)2

MP-ID

mp-3295664

Elements

Sites

Density

10.7301

g/cm³

Volume

167.31

Å³

Cell a

3.8629

Cell b

6.1436

Cell c

7.0502

α Angle

89.95

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
12.56	7.0501	1.4	(0,0,1)
14.42	6.1436	18.3	(0,1,0)
26.31	3.3877	33.4	(1,0,1)
29.07	3.0718	17.6	(0,2,0)
29.22	3.0563	24.1	(0,1,-2)
30.12	2.9672	42.1	(1,1,1)
34.44	2.6039	2.0	(1,0,2)
37.40	2.4043	70.2	(1,2,0)
37.51	2.3980	100.0	(1,1,2)
37.52	2.3968	75.9	(1,1,-2)
38.30	2.3501	2.2	(0,0,3)
38.87	2.3170	11.4	(0,2,2)
38.91	2.3148	20.6	(0,2,-2)
39.60	2.2761	64.8	(1,2,1)
39.61	2.2751	67.8	(1,2,-1)
41.11	2.1957	33.5	(0,1,3)
41.14	2.1943	30.8	(0,1,-3)
44.23	2.0479	1.6	(0,3,0)
45.16	2.0077	41.3	(1,0,3)
45.66	1.9870	1.2	(1,2,2)
45.69	1.9856	7.1	(1,2,-2)
46.15	1.9671	28.9	(0,3,1)
46.17	1.9661	15.8	(0,3,-1)
47.05	1.9314	68.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.85619

eV/atom

Energy/atom

-24.18441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1844

eV/atom

Volume/atom

13.94

Å³

c/a Ratio

1.8251

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.333

Element Family

Metalloid-Nonmetal

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

1.4968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3297

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.275

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295664

Reference Citation

The crystal structure and related material properties of HfTc(PRu)2 were obtained from the Materials Project database (MP-ID: mp-3295664, 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_HfTc(PRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86287031
_cell_length_b   6.14364477
_cell_length_c   7.05014526
_cell_angle_alpha   89.94532526
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTc(PRu)2
_chemical_formula_sum   'Hf2 Tc2 P4 Ru4'
_cell_volume   167.31469711
_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
  Hf  Hf0  1  0.25000000  0.02816991  0.81742150  1.0
  Hf  Hf1  1  0.75000000  0.97183009  0.18257850  1.0
  Tc  Tc2  1  0.25000000  0.52490777  0.66153308  1.0
  Tc  Tc3  1  0.75000000  0.47509223  0.33846692  1.0
  P  P4  1  0.25000000  0.27736737  0.12770487  1.0
  P  P5  1  0.75000000  0.72263263  0.87229513  1.0
  P  P6  1  0.25000000  0.75117264  0.39049151  1.0
  P  P7  1  0.75000000  0.24882736  0.60950849  1.0
  Ru  Ru8  1  0.75000000  0.85119586  0.56485290  1.0
  Ru  Ru9  1  0.25000000  0.14880414  0.43514710  1.0
  Ru  Ru10  1  0.75000000  0.35361262  0.93733718  1.0
  Ru  Ru11  1  0.25000000  0.64638738  0.06266282  1.0

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