Cs2AlTlH6

Elasticity Data ELA

MP-ID: mp-989575 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2AlTlH6

MP-ID

mp-989575

Elements

Sites

Density

4.7139

g/cm³

Volume

177.27

Å³

Cell a

6.3055

Cell b

6.3055

Cell c

6.3055

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 16)

2θ	d (Å)	I	hkl
17.22	5.1484	25.3	(1,1,1)
28.31	3.1527	100.0	(2,1,1)
33.32	2.6887	16.6	(2,2,1)
40.46	2.2293	19.7	(2,2,0)
44.28	2.0458	7.9	(3,2,2)
50.12	1.8202	41.0	(3,3,2)
53.39	1.7161	5.9	(3,3,3)
58.56	1.5764	13.2	(4,2,2)
61.52	1.5073	5.8	(4,3,2)
66.29	1.4099	18.1	(4,3,1)
69.07	1.3599	2.1	(4,4,3)
73.59	1.2871	4.5	(4,4,4)
76.25	1.2487	3.2	(5,3,3)
80.62	1.1916	21.1	(5,4,3)
83.22	1.1609	3.9	(5,4,2)
87.52	1.1147	2.2	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.20625

eV/atom

Energy/atom

-3.03666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-2.9293

eV/atom

Volume/atom

17.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.136

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

23.081

GPa

G_VRH

15.280

GPa

Young's Modulus E

37.553

GPa

Poisson Ratio ν

0.229

Pugh Ratio K/G

1.511

Vickers Hardness Est.

3.084

GPa

Ductility

Ductile

Anisotropy

0.000

Lame λ

12.894

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.2290

Debye Temperature

294.9

Sound Velocity

1,993.9

m/s

Homogeneity

0.2290

Related Tasks

Related computation task IDs (6)

aaadbkkb aaadjpem aaadofyn aaadunja aaaepida aaafbgwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989575

Reference Citation

The crystal structure and related material properties of Cs2AlTlH6 were obtained from the Materials Project database (MP-ID: mp-989575, 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_Cs2AlTlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30544794
_cell_length_b   6.30544794
_cell_length_c   6.30544794
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2AlTlH6
_chemical_formula_sum   'Cs2 Al1 Tl1 H6'
_cell_volume   177.26901689
_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  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al2  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.29834300  0.70165700  0.70165700  1.0
  H  H5  1  0.29834300  0.70165700  0.29834300  1.0
  H  H6  1  0.70165700  0.29834300  0.70165700  1.0
  H  H7  1  0.70165700  0.70165700  0.29834300  1.0
  H  H8  1  0.29834300  0.29834300  0.70165700  1.0
  H  H9  1  0.70165700  0.29834300  0.29834300  1.0

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