NaTl2GaF6

Elasticity Data ELA

MP-ID: mp-989561 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NaTl2GaF6

MP-ID

mp-989561

Elements

Sites

Density

6.5024

g/cm³

Volume

157.18

Å³

Cell a

6.0576

Cell b

6.0576

Cell c

6.0576

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
17.93	4.9460	4.9	(1,1,1)
20.74	4.2834	35.9	(1,1,0)
29.49	3.0288	100.0	(2,1,1)
34.73	2.5830	1.2	(2,2,1)
36.33	2.4730	31.3	(2,2,2)
42.20	2.1417	33.0	(2,2,0)
47.46	1.9156	19.2	(3,2,1)
52.32	1.7487	41.0	(3,3,2)
55.76	1.6487	1.1	(3,3,3)
61.20	1.5144	20.6	(4,2,2)
65.36	1.4278	10.0	(4,3,3)
69.38	1.3545	19.1	(4,3,1)
73.30	1.2915	10.6	(4,4,2)
77.14	1.2365	6.7	(4,4,4)
80.92	1.1880	4.3	(5,3,2)
84.66	1.1448	22.4	(5,2,1)

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Energy Properties

Formation Energy/atom

-2.64972

eV/atom

Energy/atom

-4.70974

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.4325

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.391

Direct Gap

Yes

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

42.375

GPa

G_VRH

18.370

GPa

Young's Modulus E

48.152

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.307

Vickers Hardness Est.

1.129

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

30.128

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

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

0.3110

Debye Temperature

239.2

Sound Velocity

1,880.0

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (6)

aaadjtzy aaadofuh aaadvwho aaadxgch aaaepkcm aaafbfge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989561

Reference Citation

The crystal structure and related material properties of NaTl2GaF6 were obtained from the Materials Project database (MP-ID: mp-989561, 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_NaTl2GaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05759429
_cell_length_b   6.05759429
_cell_length_c   6.05759429
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2GaF6
_chemical_formula_sum   'Na1 Tl2 Ga1 F6'
_cell_volume   157.17575344
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  Ga  Ga3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.22633100  0.77366900  0.77366900  1.0
  F  F5  1  0.22633100  0.77366900  0.22633100  1.0
  F  F6  1  0.77366900  0.22633100  0.77366900  1.0
  F  F7  1  0.77366900  0.77366900  0.22633100  1.0
  F  F8  1  0.22633100  0.22633100  0.77366900  1.0
  F  F9  1  0.77366900  0.22633100  0.22633100  1.0

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