Na2Tl

传统材料 TRA

MP-ID: mp-30795 · Space group: C222_1 (#20)

Materials Project API

Basic Information

Formula

Na2Tl

MP-ID

mp-30795

Elements

Sites

Density

4.6834

g/cm³

Volume

710.15

Å³

Cell a

8.2324

Cell b

8.2324

Cell c

11.5483

α Angle

90.00

β Angle

90.00

γ Angle

114.86

Space Group

C222_1

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.85	7.4697	47.9	(1,0,0)
14.12	6.2720	100.0	(1,0,1)
14.90	5.9470	51.1	(1,-1,1)
15.35	5.7742	22.4	(0,0,2)
19.43	4.5684	12.1	(1,0,2)
20.01	4.4381	29.9	(1,-1,2)
21.48	4.1377	2.5	(1,1,1)
21.67	4.1005	1.9	(2,-1,0)
23.02	3.8641	3.8	(2,-1,1)
23.82	3.7349	38.2	(2,0,0)
25.06	3.5536	5.9	(0,2,1)
25.06	3.5536	5.9	(2,0,1)
25.33	3.5157	10.2	(1,1,2)
25.68	3.4688	9.8	(2,-2,0)
26.04	3.4218	18.7	(1,0,3)
26.66	3.3432	3.5	(1,-2,2)
26.66	3.3432	3.5	(2,-1,2)
26.84	3.3222	4.4	(2,-2,1)
28.46	3.1360	2.3	(0,2,2)
28.46	3.1360	2.3	(2,0,2)
30.05	2.9735	2.7	(2,-2,2)
30.94	2.8898	7.1	(1,2,0)
30.94	2.8898	7.1	(2,1,0)
31.89	2.8065	42.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.13789

eV/atom

Energy/atom

-20.24044

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2404

eV/atom

Volume/atom

29.59

Å³

c/a Ratio

1.4028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Na · 0.667

Related Tasks

Related computation task IDs (5)

aaadohzh aaadvvht aaaemoui aaaeqbyq aaafbfpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30795

Reference Citation

The crystal structure and related material properties of Na2Tl were obtained from the Materials Project database (MP-ID: mp-30795, 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_Na2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23242019
_cell_length_b   8.23242120
_cell_length_c   11.54832421
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   114.85794828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Tl
_chemical_formula_sum   'Na16 Tl8'
_cell_volume   710.15026923
_cell_formula_units_Z   8
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  0.07022058  0.92977942  -0.00000000  1.0
  Na  Na1  1  0.92977942  0.07022058  0.50000000  1.0
  Na  Na2  1  0.59223205  0.59223205  0.25000000  1.0
  Na  Na3  1  0.40776795  0.40776795  0.75000000  1.0
  Na  Na4  1  0.49324104  0.90213310  0.42155396  1.0
  Na  Na5  1  0.50675896  0.09786690  0.92155396  1.0
  Na  Na6  1  0.90213310  0.49324104  0.07844604  1.0
  Na  Na7  1  0.09786690  0.50675896  0.57844604  1.0
  Na  Na8  1  0.40243166  0.15684037  0.20953477  1.0
  Na  Na9  1  0.59756834  0.84315963  0.70953477  1.0
  Na  Na10  1  0.15684037  0.40243166  0.29046523  1.0
  Na  Na11  1  0.84315963  0.59756834  0.79046523  1.0
  Na  Na12  1  0.77775200  0.04426383  0.16811315  1.0
  Na  Na13  1  0.22224800  0.95573617  0.66811315  1.0
  Na  Na14  1  0.04426383  0.77775200  0.33188685  1.0
  Na  Na15  1  0.95573617  0.22224800  0.83188685  1.0
  Tl  Tl16  1  0.33316938  0.76503790  0.13374305  1.0
  Tl  Tl17  1  0.66683062  0.23496210  0.63374305  1.0
  Tl  Tl18  1  0.76503790  0.33316938  0.36625695  1.0
  Tl  Tl19  1  0.23496210  0.66683062  0.86625695  1.0
  Tl  Tl20  1  0.72605315  0.63074208  0.52644093  1.0
  Tl  Tl21  1  0.27394685  0.36925792  0.02644093  1.0
  Tl  Tl22  1  0.63074208  0.72605315  0.97355907  1.0
  Tl  Tl23  1  0.36925792  0.27394685  0.47355907  1.0

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