Cs2H6Pt

弹性数据 ELA

MP-ID: mp-643243 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2H6Pt

MP-ID

mp-643243

Elements

Sites

Density

4.2939

g/cm³

Volume

180.58

Å³

Cell a

6.3444

Cell b

6.3444

Cell c

6.3444

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 20)

2θ	d (Å)	I	hkl
17.12	5.1802	41.1	(1,0,0)
19.79	4.4862	2.6	(1,1,0)
28.13	3.1722	100.0	(1,0,-1)
33.11	2.7053	23.5	(2,1,0)
34.63	2.5901	1.0	(2,0,0)
40.20	2.2431	19.6	(2,2,0)
43.99	2.0584	10.5	(3,2,2)
45.19	2.0063	1.1	(3,2,1)
49.79	1.8315	40.9	(3,3,2)
53.03	1.7267	8.6	(3,3,3)
58.16	1.5861	13.1	(2,0,-2)
61.10	1.5166	8.4	(4,3,2)
65.83	1.4187	18.2	(4,3,1)
68.59	1.3683	2.9	(4,1,0)
73.07	1.2951	4.5	(4,0,0)
75.70	1.2564	4.6	(5,3,3)
80.03	1.1990	21.1	(5,4,3)
82.60	1.1681	5.4	(5,4,2)
86.85	1.1215	2.2	(4,4,0)
89.38	1.0962	1.5	(5,5,3)

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Energy Properties

Formation Energy/atom

-0.46914

eV/atom

Energy/atom

-14.07306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0731

eV/atom

Volume/atom

20.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.908

Direct Gap

Yes

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

K_VRH

11.873

GPa

G_VRH

5.377

GPa

Young's Modulus E

14.015

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.208

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.085

Lame λ

8.288

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0850

Homogeneous Poisson ν

0.3030

Debye Temperature

183.2

Sound Velocity

1,250.5

m/s

Homogeneity

0.3030

Related Tasks

Related computation task IDs (6)

aaadnckq aaadreov aaaemunz aaaenuqp aaafcsdg aaagbnmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643243

Reference Citation

The crystal structure and related material properties of Cs2H6Pt were obtained from the Materials Project database (MP-ID: mp-643243, 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_Cs2H6Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34440910
_cell_length_b   6.34440910
_cell_length_c   6.34440910
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2H6Pt
_chemical_formula_sum   'Cs2 H6 Pt1'
_cell_volume   180.57538152
_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
  Cs  Cs0  1  0.75000000  0.75000000  0.75000000  1.0
  Cs  Cs1  1  0.25000000  0.25000000  0.25000000  1.0
  H  H2  1  0.18313823  0.81686177  0.81686177  1.0
  H  H3  1  0.18313823  0.18313823  0.81686177  1.0
  H  H4  1  0.18313823  0.81686177  0.18313823  1.0
  H  H5  1  0.81686177  0.18313823  0.18313823  1.0
  H  H6  1  0.81686177  0.81686177  0.18313823  1.0
  H  H7  1  0.81686177  0.18313823  0.81686177  1.0
  Pt  Pt8  1  -0.00000000  0.00000000  -0.00000000  1.0

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