NaHoSe2

弹性数据 ELA

MP-ID: mp-999474 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaHoSe2

MP-ID

mp-999474

Elements

Sites

Density

5.6991

g/cm³

Volume

100.77

Å³

Cell a

4.0988

Cell b

4.0988

Cell c

7.3192

α Angle

73.74

β Angle

73.74

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	6.9260	80.1	(0,0,1)
25.46	3.4989	11.4	(0,1,0)
25.46	3.4989	22.7	(1,1,1)
26.54	3.3590	1.3	(1,1,0)
30.50	2.9307	50.0	(0,1,-1)
30.50	2.9307	100.0	(1,1,2)
33.19	2.6990	11.1	(1,0,2)
39.01	2.3087	1.4	(0,0,3)
39.58	2.2771	21.1	(1,0,-2)
43.16	2.0961	18.4	(1,0,3)
43.16	2.0961	36.9	(0,1,3)
44.19	2.0494	36.2	(1,-1,0)
44.19	2.0494	18.1	(2,1,1)
46.19	1.9652	3.4	(1,-1,1)
46.19	1.9652	10.1	(1,2,0)
46.19	1.9652	6.7	(2,1,2)
51.69	1.7684	1.7	(0,2,1)
51.69	1.7684	3.4	(2,0,1)
52.88	1.7315	9.5	(0,0,4)
54.65	1.6795	9.5	(0,2,2)
54.65	1.6795	19.0	(2,2,0)
55.07	1.6675	10.5	(1,0,4)
56.37	1.6322	1.7	(2,2,3)
60.40	1.5326	1.7	(2,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.98873

eV/atom

Energy/atom

-18.25590

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2559

eV/atom

Volume/atom

25.19

Å³

c/a Ratio

1.7857

Electronic Properties

Metallic

Non-metal

Band Gap

1.874

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

37.932

GPa

G_VRH

24.123

GPa

Young's Modulus E

59.711

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.572

Vickers Hardness Est.

4.582

GPa

Ductility

Ductile

Anisotropy

0.545

Lame λ

21.850

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

0.5450

Homogeneous Poisson ν

0.2380

Debye Temperature

571.7

Sound Velocity

2,280.8

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (6)

aaaciqeb aaaegrbm aaaenkuf aaafahsq aaafijuq aaagbmkq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999474

Reference Citation

The crystal structure and related material properties of NaHoSe2 were obtained from the Materials Project database (MP-ID: mp-999474, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaHoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09875932
_cell_length_b   4.09876034
_cell_length_c   7.31914715
_cell_angle_alpha   73.73964896
_cell_angle_beta   73.73964279
_cell_angle_gamma   60.00000837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHoSe2
_chemical_formula_sum   'Na1 Ho1 Se2'
_cell_volume   100.76746799
_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
  Ho  Ho1  1  0.00000000  -0.00000000  0.00000000  1.0
  Se  Se2  1  0.74337713  0.74337713  0.76986861  1.0
  Se  Se3  1  0.25662287  0.25662287  0.23013139  1.0

Get direct link