NaSmSe2

弹性数据 ELA

MP-ID: mp-999450 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaSmSe2

MP-ID

mp-999450

Elements

Sites

Density

5.1658

g/cm³

Volume

106.49

Å³

Cell a

4.2107

Cell b

4.2107

Cell c

7.3488

α Angle

73.35

β Angle

73.35

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
12.76	6.9350	64.0	(0,0,1)
24.79	3.5919	20.8	(1,0,0)
24.79	3.5919	10.4	(0,1,0)
29.93	2.9859	100.0	(1,1,2)
29.93	2.9859	50.0	(0,1,-1)
32.65	2.7425	3.7	(1,0,2)
32.65	2.7425	7.4	(1,1,-1)
38.96	2.3117	1.5	(0,0,3)
39.10	2.3039	5.5	(1,1,3)
39.10	2.3039	10.9	(1,0,-2)
42.70	2.1173	18.4	(1,0,3)
42.70	2.1173	36.7	(1,1,-2)
42.96	2.1054	18.5	(2,1,1)
42.96	2.1054	37.1	(1,-1,0)
45.00	2.0146	2.9	(2,1,2)
45.00	2.0146	2.9	(2,1,0)
45.00	2.0146	11.5	(1,-1,1)
50.23	1.8163	1.6	(2,0,1)
50.23	1.8163	1.6	(2,2,1)
50.23	1.8163	1.6	(0,2,1)
52.80	1.7338	9.5	(0,0,4)
53.24	1.7206	9.7	(2,0,2)
53.24	1.7206	9.7	(2,2,0)
53.24	1.7206	9.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.97658

eV/atom

Energy/atom

-17.45664

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4566

eV/atom

Volume/atom

26.62

Å³

c/a Ratio

1.7453

Electronic Properties

Metallic

Non-metal

Band Gap

1.802

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

35.686

GPa

G_VRH

21.517

GPa

Young's Modulus E

53.748

GPa

Poisson Ratio ν

0.249

Pugh Ratio K/G

1.659

Vickers Hardness Est.

3.663

GPa

Ductility

Ductile

Anisotropy

0.594

Lame λ

21.341

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

0.5940

Homogeneous Poisson ν

0.2490

Debye Temperature

549.5

Sound Velocity

2,265.5

m/s

Homogeneity

0.2490

Related Tasks

Related computation task IDs (5)

aaadmuhj aaaehifm aaaemycg aaafanzw aaafbytt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999450

Reference Citation

The crystal structure and related material properties of NaSmSe2 were obtained from the Materials Project database (MP-ID: mp-999450, 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_NaSmSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21073522
_cell_length_b   4.21073362
_cell_length_c   7.34878360
_cell_angle_alpha   73.35194584
_cell_angle_beta   73.35194166
_cell_angle_gamma   59.99999639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSmSe2
_chemical_formula_sum   'Na1 Sm1 Se2'
_cell_volume   106.48639345
_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
  Sm  Sm1  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se2  1  0.75469234  0.75469234  0.73591997  1.0
  Se  Se3  1  0.24530766  0.24530766  0.26408003  1.0

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