Ba2NF

弹性数据 ELA

MP-ID: mp-1018096 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ba2NF

MP-ID

mp-1018096

Elements

Sites

Density

5.4642

g/cm³

Volume

93.50

Å³

Cell a

4.0217

Cell b

4.0217

Cell c

7.0674

α Angle

73.47

β Angle

73.47

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
13.26	6.6751	3.2	(0,0,1)
26.71	3.3376	27.5	(0,0,2)
27.11	3.2895	57.9	(1,1,0)
27.11	3.2895	28.9	(1,0,1)
31.29	2.8590	100.0	(1,1,2)
34.12	2.6281	1.5	(1,1,-1)
34.12	2.6281	2.9	(1,0,2)
40.54	2.2250	2.6	(0,0,3)
40.82	2.2106	2.4	(1,0,-2)
40.82	2.2106	1.2	(0,1,-2)
44.58	2.0326	32.7	(1,1,-2)
45.09	2.0108	24.1	(2,1,1)
45.09	2.0108	12.1	(1,-1,0)
52.73	1.7360	3.7	(1,0,-3)
52.73	1.7360	7.3	(1,1,4)
53.18	1.7224	21.4	(2,1,3)
53.18	1.7224	4.3	(1,-1,2)
53.40	1.7157	13.8	(2,2,2)
55.03	1.6688	4.8	(0,0,4)
55.90	1.6448	6.0	(2,2,0)
55.90	1.6448	12.1	(2,0,2)
57.09	1.6134	2.2	(0,1,4)
57.09	1.6134	1.1	(1,0,4)
62.23	1.4919	2.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.81654

eV/atom

Energy/atom

-5.33924

eV/atom

Energy above Hull

0.1006

eV/atom

Uncorrected Energy

-18.1998

eV/atom

Volume/atom

23.37

Å³

c/a Ratio

1.7573

Electronic Properties

Metallic

Non-metal

Band Gap

1.085

Direct Gap

Yes

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

45.001

GPa

G_VRH

21.239

GPa

Young's Modulus E

55.056

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.119

Vickers Hardness Est.

1.965

GPa

Ductility

Brittle

Anisotropy

0.408

Lame λ

30.842

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4080

Homogeneous Poisson ν

0.2960

Debye Temperature

641.6

Sound Velocity

2,201.1

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (5)

aaaciqil aaaehcxm aaaemyeb aaafahdv aaafjjtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018096

Reference Citation

The crystal structure and related material properties of Ba2NF were obtained from the Materials Project database (MP-ID: mp-1018096, 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_Ba2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02164504
_cell_length_b   4.02164518
_cell_length_c   7.06740485
_cell_angle_alpha   73.46979825
_cell_angle_beta   73.46980731
_cell_angle_gamma   59.99999028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NF
_chemical_formula_sum   'Ba2 N1 F1'
_cell_volume   93.49665135
_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
  Ba  Ba0  1  0.75764068  0.75764068  0.72707995  1.0
  Ba  Ba1  1  0.24235932  0.24235932  0.27292005  1.0
  N  N2  1  0.50000000  0.50000000  0.50000000  1.0
  F  F3  1  -0.00000000  -0.00000000  0.00000000  1.0

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