Hf2GeB2Ru5

高熵材料 HEA

MP-ID: mp-3294091 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Hf2GeB2Ru5

MP-ID

mp-3294091

Elements

Sites

Density

12.0964

g/cm³

Volume

262.63

Å³

Cell a

9.2839

Cell b

9.2839

Cell c

3.0471

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.49	6.5647	1.4	(1,1,0)
19.12	4.6420	6.2	(2,0,0)
21.40	4.1519	21.6	(2,1,0)
27.17	3.2824	1.7	(2,2,0)
34.84	2.5749	10.4	(3,2,0)
35.23	2.5473	14.0	(2,0,1)
36.58	2.4565	98.9	(2,1,1)
38.80	2.3210	3.5	(4,0,0)
40.04	2.2517	96.0	(4,1,0)
40.39	2.2332	32.2	(2,2,1)
41.26	2.1882	27.1	(3,3,0)
42.77	2.1142	100.0	(3,1,1)
43.60	2.0760	29.7	(4,2,0)
46.16	1.9667	28.2	(3,2,1)
49.36	1.8464	9.2	(4,0,1)
51.41	1.7774	1.7	(3,3,1)
53.13	1.7240	4.5	(5,2,0)
53.40	1.7156	1.6	(4,2,1)
56.03	1.6412	1.7	(4,4,0)
57.92	1.5922	11.5	(5,3,0)
59.77	1.5473	3.9	(6,0,0)
60.80	1.5235	19.8	(0,0,2)
61.83	1.5005	6.6	(5,2,1)
65.23	1.4303	2.5	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.73700

eV/atom

Energy/atom

-25.33602

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3360

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

0.3282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.8292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3426

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.318

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294091

Reference Citation

The crystal structure and related material properties of Hf2GeB2Ru5 were obtained from the Materials Project database (MP-ID: mp-3294091, 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

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Raw CIF Data

# generated using pymatgen
data_Hf2GeB2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28393141
_cell_length_b   9.28393141
_cell_length_c   3.04708904
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GeB2Ru5
_chemical_formula_sum   'Hf4 Ge2 B4 Ru10'
_cell_volume   262.63281693
_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  0.82473346  0.67526654  0.00000000  1.0
  Hf  Hf1  1  0.17526654  0.32473346  0.00000000  1.0
  Hf  Hf2  1  0.32473346  0.82473346  0.00000000  1.0
  Hf  Hf3  1  0.67526654  0.17526654  0.00000000  1.0
  Ge  Ge4  1  0.50000000  0.50000000  0.00000000  1.0
  Ge  Ge5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.62383429  0.87616571  0.00000000  1.0
  B  B7  1  0.37616571  0.12383429  0.00000000  1.0
  B  B8  1  0.12383429  0.62383429  0.00000000  1.0
  B  B9  1  0.87616571  0.37616571  0.00000000  1.0
  Ru  Ru10  1  0.56984445  0.71386167  0.50000000  1.0
  Ru  Ru11  1  0.43015555  0.28613833  0.50000000  1.0
  Ru  Ru12  1  0.06984445  0.78613833  0.50000000  1.0
  Ru  Ru13  1  0.93015555  0.21386167  0.50000000  1.0
  Ru  Ru14  1  0.28613833  0.56984445  0.50000000  1.0
  Ru  Ru15  1  0.71386167  0.43015555  0.50000000  1.0
  Ru  Ru16  1  0.21386167  0.06984445  0.50000000  1.0
  Ru  Ru17  1  0.78613833  0.93015555  0.50000000  1.0
  Ru  Ru18  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru19  1  0.00000000  0.50000000  0.50000000  1.0

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