Navigation

HEAS Data Platform · Materials Science Database

Cs2TlGaH6

Elasticity Data ELA

MP-ID: mp-989553 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Cs2TlGaH6
MP-ID
mp-989553
Elements
4
Sites
10
Density
5.1972
g/cm³
Volume
174.44
ų
Cell a
6.2717
Å
Cell b
6.2717
Å
Cell c
6.2717
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 15)
2θd (Å)Ihkl
17.32 5.1208 11.2 (1,1,1)
28.46 3.1359 100.0 (2,1,1)
33.51 2.6743 7.4 (2,2,1)
40.69 2.2174 19.6 (2,2,0)
44.53 2.0348 3.6 (3,2,2)
50.40 1.8105 40.9 (3,3,2)
53.70 1.7070 2.7 (3,3,3)
58.90 1.5679 13.1 (4,2,2)
61.89 1.4992 2.7 (4,3,2)
66.69 1.4024 17.9 (4,3,1)
74.05 1.2802 4.4 (4,4,4)
76.74 1.2420 1.5 (5,3,3)
81.15 1.1852 20.9 (5,4,3)
83.77 1.1547 1.8 (5,4,4)
88.11 1.1087 2.2 (4,4,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.11461
eV/atom
Energy/atom
-2.87326
eV/atom
Energy above Hull
0.1153
eV/atom
Uncorrected Energy
-2.7659
eV/atom
Volume/atom
17.44
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.383
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
22.583
GPa
GVRH
15.570
GPa
Young's Modulus E
37.981
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.450
Vickers Hardness Est.
3.450
GPa
Ductility
Ductile
Anisotropy
0.001
Lame λ
12.203
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
0.0010
Homogeneous Poisson ν
0.2200
Debye Temperature
276.5
K
Sound Velocity
1,914.9
m/s
Homogeneity
0.2200

Related Tasks

Related computation task IDs (5)
aaadoiqf aaadvcwu aaaeagep aaaepkca aaafbfbw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989553
Reference Citation

The crystal structure and related material properties of Cs2TlGaH6 were obtained from the Materials Project database (MP-ID: mp-989553, 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_Cs2TlGaH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27172319
_cell_length_b   6.27172319
_cell_length_c   6.27172319
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TlGaH6
_chemical_formula_sum   'Cs2 Tl1 Ga1 H6'
_cell_volume   174.43982765
_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
  Tl  Tl2  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.50000000  1.0
  H  H4  1  0.29653400  0.70346600  0.70346600  1.0
  H  H5  1  0.29653400  0.70346600  0.29653400  1.0
  H  H6  1  0.70346600  0.29653400  0.70346600  1.0
  H  H7  1  0.70346600  0.70346600  0.29653400  1.0
  H  H8  1  0.29653400  0.29653400  0.70346600  1.0
  H  H9  1  0.70346600  0.29653400  0.29653400  1.0
Get direct link