HfZn16

传统材料 TRA

MP-ID: mp-1016106 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HfZn16

MP-ID

mp-1016106

Elements

Sites

Density

8.0581

g/cm³

Volume

504.89

Å³

Cell a

6.8650

Cell b

6.8650

Cell c

11.5867

α Angle

90.00

β Angle

90.00

γ Angle

112.39

Space Group

Cmcm

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
13.95	6.3474	21.5	(1,0,0)
15.29	5.7933	2.3	(0,0,2)
15.53	5.7044	3.3	(1,-1,0)
17.33	5.1178	10.9	(1,-1,1)
20.76	4.2790	13.2	(1,0,2)
21.87	4.0647	8.1	(1,-1,2)
23.29	3.8194	7.1	(1,1,0)
26.18	3.4044	2.6	(2,-1,0)
27.02	3.2994	1.3	(1,0,3)
27.30	3.2663	6.8	(2,-1,1)
27.90	3.1981	2.2	(1,-1,3)
27.98	3.1888	2.0	(1,1,2)
30.46	2.9351	9.5	(2,-1,2)
30.87	2.8967	1.8	(0,0,4)
32.16	2.7834	3.2	(2,0,2)
32.32	2.7695	1.1	(2,-2,1)
34.02	2.6352	6.0	(1,0,4)
35.14	2.5539	4.9	(2,-1,3)
36.14	2.4851	26.7	(2,1,0)
39.03	2.3080	33.7	(1,1,4)
39.27	2.2944	39.7	(2,-2,3)
39.46	2.2839	40.6	(2,1,2)
40.22	2.2421	100.0	(3,-1,1)
40.91	2.2061	87.6	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.06775

eV/atom

Energy/atom

-11.11017

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1102

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

1.6878

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Zn · 0.941

Element Family

N/A

Solute Fraction

0.059

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.839

Family

Zn-based Alloy

Matrix Element

Zn · 0.941

Related Tasks

Related computation task IDs (2)

aaacfvdz aaaekwkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016106

Reference Citation

The crystal structure and related material properties of HfZn16 were obtained from the Materials Project database (MP-ID: mp-1016106, 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_HfZn16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86500696
_cell_length_b   6.86500701
_cell_length_c   11.58666560
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.39107679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn16
_chemical_formula_sum   'Hf2 Zn32'
_cell_volume   504.89009555
_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  0.04708611  0.95291389  0.75000000  1.0
  Hf  Hf1  1  0.95291389  0.04708611  0.25000000  1.0
  Zn  Zn2  1  0.35451694  0.98339037  0.93185954  1.0
  Zn  Zn3  1  0.64548306  0.01660963  0.43185954  1.0
  Zn  Zn4  1  0.98339037  0.35451694  0.06814046  1.0
  Zn  Zn5  1  0.01660963  0.64548306  0.56814046  1.0
  Zn  Zn6  1  0.64548306  0.01660963  0.06814046  1.0
  Zn  Zn7  1  0.35451694  0.98339037  0.56814046  1.0
  Zn  Zn8  1  0.01660963  0.64548306  0.93185954  1.0
  Zn  Zn9  1  0.98339037  0.35451694  0.43185954  1.0
  Zn  Zn10  1  0.64893179  0.75128203  0.86607970  1.0
  Zn  Zn11  1  0.35106821  0.24871797  0.36607970  1.0
  Zn  Zn12  1  0.75128203  0.64893179  0.13392030  1.0
  Zn  Zn13  1  0.24871797  0.35106821  0.63392030  1.0
  Zn  Zn14  1  0.35106821  0.24871797  0.13392030  1.0
  Zn  Zn15  1  0.64893179  0.75128203  0.63392030  1.0
  Zn  Zn16  1  0.24871797  0.35106821  0.86607970  1.0
  Zn  Zn17  1  0.75128203  0.64893179  0.36607970  1.0
  Zn  Zn18  1  0.48305886  0.19013207  0.75000000  1.0
  Zn  Zn19  1  0.51694114  0.80986793  0.25000000  1.0
  Zn  Zn20  1  0.19013207  0.48305886  0.25000000  1.0
  Zn  Zn21  1  0.80986793  0.51694114  0.75000000  1.0
  Zn  Zn22  1  0.17646603  0.82353397  0.36068555  1.0
  Zn  Zn23  1  0.82353397  0.17646603  0.86068555  1.0
  Zn  Zn24  1  0.82353397  0.17646603  0.63931445  1.0
  Zn  Zn25  1  0.17646603  0.82353397  0.13931445  1.0
  Zn  Zn26  1  0.62235674  0.37764326  0.96936561  1.0
  Zn  Zn27  1  0.37764326  0.62235674  0.46936561  1.0
  Zn  Zn28  1  0.37764326  0.62235674  0.03063439  1.0
  Zn  Zn29  1  0.62235674  0.37764326  0.53063439  1.0
  Zn  Zn30  1  0.29307906  0.70692094  0.75000000  1.0
  Zn  Zn31  1  0.70692094  0.29307906  0.25000000  1.0
  Zn  Zn32  1  0.00000000  0.00000000  -0.00000000  1.0
  Zn  Zn33  1  0.00000000  0.00000000  0.50000000  1.0

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