HW

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1007761 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-1007761

Elements

Sites

Density

17.1058

g/cm³

Volume

35.89

Å³

Cell a

2.9490

Cell b

2.9490

Cell c

4.7652

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
35.14	2.5539	34.6	(1,0,-1,0)
37.76	2.3826	38.6	(0,0,0,2)
40.06	2.2510	50.0	(1,-1,0,1)
40.06	2.2510	100.0	(1,0,-1,1)
52.53	1.7422	23.5	(1,0,-1,2)
63.05	1.4745	17.9	(2,-1,-1,0)
63.05	1.4745	9.0	(1,1,-2,0)
69.72	1.3488	29.8	(1,0,-1,3)
74.27	1.2769	1.4	(2,-2,0,0)
74.27	1.2769	2.7	(2,0,-2,0)
75.88	1.2538	20.8	(2,-1,-1,2)
75.88	1.2538	10.4	(1,1,-2,2)
77.37	1.2334	7.5	(2,-2,0,1)
77.37	1.2334	14.9	(2,0,-2,1)
80.65	1.1913	4.5	(0,0,0,4)
86.47	1.1255	1.9	(2,-2,0,2)
86.47	1.1255	3.9	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

0.15777

eV/atom

Energy/atom

-27.25368

eV/atom

Energy above Hull

0.1578

eV/atom

Uncorrected Energy

-8.0177

eV/atom

Volume/atom

8.97

Å³

c/a Ratio

1.6159

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

295.549

GPa

G_VRH

163.378

GPa

Young's Modulus E

413.872

GPa

Poisson Ratio ν

0.267

Pugh Ratio K/G

1.809

Vickers Hardness Est.

16.704

GPa

Ductility

Brittle

Anisotropy

0.080

Lame λ

186.630

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0800

Homogeneous Poisson ν

0.2670

Debye Temperature

493.3

Sound Velocity

3,437.8

m/s

Homogeneity

0.2670

Related Tasks

Related computation task IDs (5)

aaacirua aaadfzaj aaadrcoo aaaetloa aaafbtti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007761

Reference Citation

The crystal structure and related material properties of HW were obtained from the Materials Project database (MP-ID: mp-1007761, 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_HW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94895840
_cell_length_b   2.94895840
_cell_length_c   4.76520400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HW
_chemical_formula_sum   'H2 W2'
_cell_volume   35.88801036
_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
  H  H0  1  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.00000000  0.00000000  0.50000000  1.0
  W  W2  1  0.66666700  0.33333300  0.25000000  1.0
  W  W3  1  0.33333300  0.66666700  0.75000000  1.0

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