NaTbSe2

弹性数据 ELA

MP-ID: mp-999127 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaTbSe2

MP-ID

mp-999127

Elements

Sites

Density

5.5020

g/cm³

Volume

102.57

Å³

Cell a

4.1351

Cell b

4.1351

Cell c

7.3262

α Angle

73.61

β Angle

73.61

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
12.78	6.9262	73.5	(0,0,1)
25.24	3.5291	33.0	(1,0,0)
30.31	2.9484	50.0	(1,0,-1)
30.31	2.9484	100.0	(0,1,-1)
33.02	2.7128	11.1	(1,0,2)
39.01	2.3088	1.5	(0,0,3)
39.43	2.2854	19.1	(1,0,-2)
43.02	2.1025	36.9	(0,1,3)
43.02	2.1025	18.4	(1,0,3)
43.79	2.0676	54.7	(1,-1,0)
45.80	1.9812	6.3	(1,-1,-1)
45.80	1.9812	12.6	(1,2,0)
51.21	1.7839	4.9	(2,0,1)
52.87	1.7316	9.5	(0,0,4)
54.18	1.6928	28.7	(2,2,0)
54.96	1.6708	9.3	(1,0,4)
55.91	1.6444	2.6	(2,0,-1)
60.07	1.5402	2.6	(1,-1,3)
60.37	1.5332	3.7	(0,2,3)
60.37	1.5332	1.9	(2,0,3)
63.06	1.4742	5.8	(2,0,-2)
63.06	1.4742	11.7	(0,2,-2)
67.63	1.3853	2.0	(0,0,5)
69.61	1.3507	4.0	(2,-1,0)

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Energy Properties

Formation Energy/atom

-1.93128

eV/atom

Energy/atom

-5.17413

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8485

eV/atom

Volume/atom

25.64

Å³

c/a Ratio

1.7717

Electronic Properties

Metallic

Non-metal

Band Gap

1.865

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

K_VRH

37.348

GPa

G_VRH

23.515

GPa

Young's Modulus E

58.308

GPa

Poisson Ratio ν

0.240

Pugh Ratio K/G

1.588

Vickers Hardness Est.

4.382

GPa

Ductility

Ductile

Anisotropy

0.546

Lame λ

21.671

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5460

Homogeneous Poisson ν

0.2400

Debye Temperature

567.9

Sound Velocity

2,292.4

m/s

Homogeneity

0.2400

Related Tasks

Related computation task IDs (6)

aaacitcz aaaehdaa aaaeumtl aaafagzx aaafsrbw aaagbnsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999127

Reference Citation

The crystal structure and related material properties of NaTbSe2 were obtained from the Materials Project database (MP-ID: mp-999127, 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_NaTbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13509836
_cell_length_b   4.13509831
_cell_length_c   7.32615431
_cell_angle_alpha   73.60756473
_cell_angle_beta   73.60756940
_cell_angle_gamma   60.00000052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTbSe2
_chemical_formula_sum   'Na1 Tb1 Se2'
_cell_volume   102.56522098
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se2  1  0.75579786  0.75579786  0.73260641  1.0
  Se  Se3  1  0.24420214  0.24420214  0.26739359  1.0

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