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Rb2AlTlH6

Elasticity Data ELA

MP-ID: mp-989539 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Rb2AlTlH6
MP-ID
mp-989539
Elements
4
Sites
10
Density
4.1378
g/cm³
Volume
163.87
ų
Cell a
6.1425
Å
Cell b
6.1425
Å
Cell c
6.1425
Å
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
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
2θd (Å)Ihkl
17.68 5.0153 38.0 (1,1,1)
20.45 4.3434 2.3 (1,1,0)
29.08 3.0712 100.0 (2,1,1)
34.24 2.6192 24.5 (2,2,1)
41.59 2.1717 19.7 (2,2,0)
45.52 1.9929 11.6 (3,2,2)
46.77 1.9424 1.1 (3,2,1)
51.54 1.7732 40.4 (2,-1,-1)
54.92 1.6718 8.6 (3,3,3)
60.27 1.5356 13.0 (4,2,2)
63.34 1.4683 8.5 (4,3,2)
68.29 1.3735 17.7 (3,2,-1)
71.18 1.3247 3.1 (4,4,3)
75.88 1.2538 4.4 (4,4,4)
78.66 1.2164 4.6 (5,3,3)
83.23 1.1608 20.8 (3,-1,-2)
85.95 1.1309 5.8 (5,4,4)
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Energy Properties

Formation Energy/atom
-0.19802
eV/atom
Energy/atom
-3.04294
eV/atom
Energy above Hull
0.0399
eV/atom
Uncorrected Energy
-2.9355
eV/atom
Volume/atom
16.39
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.719
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
23.369
GPa
GVRH
14.582
GPa
Young's Modulus E
36.214
GPa
Poisson Ratio ν
0.242
Pugh Ratio K/G
1.603
Vickers Hardness Est.
2.524
GPa
Ductility
Ductile
Anisotropy
0.372
Lame λ
13.648
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 AU
0.3720
Homogeneous Poisson ν
0.2420
Debye Temperature
294.9
K
Sound Velocity
2,082.1
m/s
Homogeneity
0.2420

Related Tasks

Related computation task IDs (5)
aaadcass aaadohzf aaadvgbb aaaepjcw aaafbexx

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989539
Reference Citation

The crystal structure and related material properties of Rb2AlTlH6 were obtained from the Materials Project database (MP-ID: mp-989539, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Rb2AlTlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14244569
_cell_length_b   6.14244569
_cell_length_c   6.14244569
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2AlTlH6
_chemical_formula_sum   'Rb2 Al1 Tl1 H6'
_cell_volume   163.87359370
_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
  Rb  Rb0  1  0.25000000  0.25000000  0.25000000  1.0
  Rb  Rb1  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  0.29415600  0.70584400  0.70584400  1.0
  H  H5  1  0.29415600  0.70584400  0.29415600  1.0
  H  H6  1  0.70584400  0.29415600  0.70584400  1.0
  H  H7  1  0.70584400  0.70584400  0.29415600  1.0
  H  H8  1  0.29415600  0.29415600  0.70584400  1.0
  H  H9  1  0.70584400  0.29415600  0.29415600  1.0
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