Hf3(NiGe)4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10076 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Hf3(NiGe)4

MP-ID

mp-10076

Elements

Sites

Density

10.9523

g/cm³

Volume

160.83

Å³

Cell a

3.8812

Cell b

6.4728

Cell c

7.4291

α Angle

115.79

β Angle

105.13

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
15.33	5.7782	2.7	(0,1,0)
15.34	5.7750	2.6	(0,1,-1)
23.96	3.7146	17.3	(1,0,0)
23.96	3.7141	17.0	(1,0,-1)
24.98	3.5643	21.1	(0,1,1)
25.00	3.5620	20.8	(0,1,-2)
26.78	3.3287	1.3	(1,-1,0)
26.78	3.3286	1.3	(1,1,-1)
27.56	3.2364	41.2	(0,2,-1)
30.26	2.9540	6.2	(1,1,0)
30.26	2.9535	6.4	(1,-1,-1)
30.26	2.9532	6.2	(1,-1,1)
30.27	2.9526	6.4	(1,1,-2)
31.14	2.8718	1.5	(1,0,1)
31.15	2.8711	1.6	(1,0,-2)
36.83	2.4404	74.7	(1,2,-1)
36.83	2.4403	75.2	(1,-2,0)
36.84	2.4399	74.9	(1,-2,1)
36.84	2.4397	75.4	(1,2,-2)
37.77	2.3818	47.1	(0,1,2)
37.79	2.3807	47.5	(0,1,-3)
39.03	2.3079	66.5	(1,1,1)
39.04	2.3074	66.3	(1,-1,-2)
39.04	2.3071	66.5	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.69532

eV/atom

Energy/atom

-22.41069

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4107

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

1.9141

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

157.766

GPa

G_VRH

87.552

GPa

Young's Modulus E

221.654

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.802

Vickers Hardness Est.

10.741

GPa

Ductility

Brittle

Anisotropy

0.100

Lame λ

99.398

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1000

Homogeneous Poisson ν

0.2660

Debye Temperature

382.8

Sound Velocity

3,144.8

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaadndbd aaadsvqn aaaektiz aaaergml aaafaykx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10076

Reference Citation

The crystal structure and related material properties of Hf3(NiGe)4 were obtained from the Materials Project database (MP-ID: mp-10076, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Hf3(NiGe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88120969
_cell_length_b   6.47279801
_cell_length_c   7.42910972
_cell_angle_alpha   115.78817772
_cell_angle_beta   105.12856775
_cell_angle_gamma   90.00153801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3(NiGe)4
_chemical_formula_sum   'Hf3 Ni4 Ge4'
_cell_volume   160.83406623
_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
  Hf  Hf0  1  0.12785480  0.12821651  0.25634249  1.0
  Hf  Hf1  1  0.87214520  0.87178349  0.74365751  1.0
  Hf  Hf2  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.32177021  0.12163631  0.64492414  1.0
  Ni  Ni4  1  0.67822979  0.87836369  0.35507586  1.0
  Ni  Ni5  1  0.32215040  0.52316042  0.64558239  1.0
  Ni  Ni6  1  0.67784960  0.47683958  0.35441761  1.0
  Ge  Ge7  1  0.21386389  0.71299420  0.42615501  1.0
  Ge  Ge8  1  0.49992058  0.20040438  0.99984922  1.0
  Ge  Ge9  1  0.50007942  0.79959562  0.00015078  1.0
  Ge  Ge10  1  0.78613611  0.28700580  0.57384499  1.0

Get direct link