SrTa2H2O7

弹性数据 ELA

MP-ID: mp-990430 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

SrTa2H2O7

MP-ID

mp-990430

Elements

Sites

Density

6.2071

g/cm³

Volume

150.76

Å³

Cell a

9.9052

Cell b

9.9052

Cell c

9.9052

α Angle

156.79

β Angle

156.79

γ Angle

33.05

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.31	9.4960	85.3	(1,1,-1)
18.69	4.7480	44.8	(2,2,-2)
22.80	3.8996	77.3	(1,0,0)
26.43	3.3721	82.3	(2,1,-1)
28.19	3.1653	5.9	(3,3,-3)
31.76	2.8174	68.6	(0,0,1)
32.57	2.7493	100.0	(3,2,-2)
33.17	2.7011	9.5	(1,1,0)
37.10	2.4230	11.6	(2,2,-1)
37.90	2.3740	15.0	(4,4,-4)
40.21	2.2426	1.7	(4,3,-3)
45.53	1.9922	42.0	(1,-1,1)
46.58	1.9498	6.8	(2,0,0)
47.90	1.8992	13.7	(5,5,-5)
48.84	1.8648	20.7	(5,4,-4)
49.62	1.8371	14.3	(3,1,-1)
50.26	1.8155	22.4	(4,4,-3)
51.51	1.7741	17.0	(1,0,1)
53.42	1.7153	23.6	(2,1,0)
54.42	1.6861	3.4	(4,2,-2)
57.09	1.6132	42.9	(3,2,-1)
58.62	1.5748	17.4	(5,5,-4)
60.68	1.5261	14.9	(5,3,-3)
66.36	1.4087	12.8	(0,0,2)

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Energy Properties

Formation Energy/atom

-2.84957

eV/atom

Energy/atom

-8.42059

eV/atom

Energy above Hull

0.0861

eV/atom

Uncorrected Energy

-8.0198

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.241

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

75.390

GPa

G_VRH

44.350

GPa

Young's Modulus E

111.237

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.700

Vickers Hardness Est.

6.883

GPa

Ductility

Ductile

Anisotropy

7.178

Lame λ

45.823

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

7.1780

Homogeneous Poisson ν

0.2540

Debye Temperature

440.6

Sound Velocity

2,969.0

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (2)

aaadccij aaadvegn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-990430

Reference Citation

The crystal structure and related material properties of SrTa2H2O7 were obtained from the Materials Project database (MP-ID: mp-990430, 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_SrTa2H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90515426
_cell_length_b   9.90515426
_cell_length_c   9.90515426
_cell_angle_alpha   156.79390391
_cell_angle_beta   156.79390391
_cell_angle_gamma   33.05085324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTa2H2O7
_chemical_formula_sum   'Sr1 Ta2 H2 O7'
_cell_volume   150.75696942
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.60947800  0.60947800  0.00000000  1.0
  Ta  Ta2  1  0.39052200  0.39052200  0.00000000  1.0
  H  H3  1  0.75961100  0.75961100  0.00000000  1.0
  H  H4  1  0.24038900  0.24038900  0.00000000  1.0
  O  O5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.29123300  0.29123300  0.00000000  1.0
  O  O7  1  0.70876700  0.70876700  0.00000000  1.0
  O  O8  1  0.90131300  0.40131300  0.50000000  1.0
  O  O9  1  0.40131300  0.90131300  0.50000000  1.0
  O  O10  1  0.59868700  0.09868700  0.50000000  1.0
  O  O11  1  0.09868700  0.59868700  0.50000000  1.0

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