NaFe12O19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1101695 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaFe12O19

MP-ID

mp-1101695

Elements

Sites

Density

4.5900

g/cm³

Volume

721.46

Å³

Cell a

5.9874

Cell b

5.9874

Cell c

23.2387

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
7.61	11.6193	30.0	(0,0,0,2)
15.25	5.8097	14.5	(0,0,0,4)
17.10	5.1852	7.3	(1,0,-1,0)
17.52	5.0608	7.8	(1,0,-1,1)
20.61	4.3089	25.3	(1,0,-1,3)
22.96	3.8731	3.0	(0,0,0,6)
25.74	3.4609	11.3	(1,0,-1,5)
28.77	3.1030	9.5	(1,0,-1,6)
29.85	2.9937	37.4	(2,-1,-1,0)
30.78	2.9048	13.4	(0,0,0,8)
32.01	2.7959	84.8	(1,0,-1,7)
33.68	2.6612	100.0	(2,-1,-1,4)
34.60	2.5926	8.6	(2,0,-2,0)
34.82	2.5766	34.8	(2,0,-2,1)
35.42	2.5343	26.2	(1,0,-1,8)
35.48	2.5304	7.9	(2,0,-2,2)
36.55	2.4586	41.1	(2,0,-2,3)
37.99	2.3686	20.4	(2,-1,-1,6)
38.01	2.3676	1.3	(2,-2,0,4)
38.01	2.3676	2.5	(2,0,-2,4)
39.81	2.2642	24.6	(2,0,-2,5)
41.93	2.1545	18.2	(2,0,-2,6)
43.41	2.0847	1.7	(2,-1,-1,8)
44.33	2.0433	7.1	(2,0,-2,7)

Get direct link

Energy Properties

Formation Energy/atom

-1.59026

eV/atom

Energy/atom

-7.74630

eV/atom

Energy above Hull

0.1015

eV/atom

Uncorrected Energy

-6.4924

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

3.8813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

118.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.163560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.594

Element Family

N/A

Solute Fraction

0.406

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.479

Family

O-rich Multi-Component

Matrix Element

O · 0.594

Related Tasks

Related computation task IDs (1)

aaaednku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101695

Reference Citation

The crystal structure and related material properties of NaFe12O19 were obtained from the Materials Project database (MP-ID: mp-1101695, 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_NaFe12O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98736235
_cell_length_b   5.98736235
_cell_length_c   23.23867900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe12O19
_chemical_formula_sum   'Na2 Fe24 O38'
_cell_volume   721.46145962
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.75000000  1.0
  Na  Na1  1  0.66666700  0.33333300  0.25000000  1.0
  Fe  Fe2  1  0.16847700  0.83152300  0.89008400  1.0
  Fe  Fe3  1  0.16847700  0.83152300  0.60991600  1.0
  Fe  Fe4  1  0.33333300  0.66666700  0.19113100  1.0
  Fe  Fe5  1  0.33333300  0.66666700  0.02837300  1.0
  Fe  Fe6  1  0.33333300  0.66666700  0.30886900  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe8  1  0.00000000  0.00000000  0.25000000  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.16847700  0.33695300  0.60991600  1.0
  Fe  Fe11  1  0.33333300  0.66666700  0.47162700  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.75000000  1.0
  Fe  Fe13  1  0.16847700  0.33695300  0.89008400  1.0
  Fe  Fe14  1  0.66304700  0.83152300  0.89008400  1.0
  Fe  Fe15  1  0.66304700  0.83152300  0.60991600  1.0
  Fe  Fe16  1  0.33695300  0.16847700  0.10991600  1.0
  Fe  Fe17  1  0.33695300  0.16847700  0.39008400  1.0
  Fe  Fe18  1  0.83152300  0.66304700  0.10991600  1.0
  Fe  Fe19  1  0.66666700  0.33333300  0.69113100  1.0
  Fe  Fe20  1  0.66666700  0.33333300  0.80886900  1.0
  Fe  Fe21  1  0.83152300  0.66304700  0.39008400  1.0
  Fe  Fe22  1  0.66666700  0.33333300  0.97162700  1.0
  Fe  Fe23  1  0.66666700  0.33333300  0.52837300  1.0
  Fe  Fe24  1  0.83152300  0.16847700  0.10991600  1.0
  Fe  Fe25  1  0.83152300  0.16847700  0.39008400  1.0
  O  O26  1  0.15480800  0.84519200  0.05306300  1.0
  O  O27  1  0.15480800  0.84519200  0.44693700  1.0
  O  O28  1  0.99475400  0.49737700  0.35019500  1.0
  O  O29  1  0.00524600  0.50262300  0.85019500  1.0
  O  O30  1  0.99475400  0.49737700  0.14980500  1.0
  O  O31  1  0.00524600  0.50262300  0.64980500  1.0
  O  O32  1  0.18262700  0.81737300  0.25000000  1.0
  O  O33  1  0.33333300  0.66666700  0.94457700  1.0
  O  O34  1  0.33333300  0.66666700  0.55542300  1.0
  O  O35  1  0.00000000  0.00000000  0.15311000  1.0
  O  O36  1  0.15480800  0.30961500  0.05306300  1.0
  O  O37  1  0.00000000  0.00000000  0.34689000  1.0
  O  O38  1  0.00000000  0.00000000  0.65311000  1.0
  O  O39  1  0.18262700  0.36525500  0.25000000  1.0
  O  O40  1  0.00000000  0.00000000  0.84689000  1.0
  O  O41  1  0.15480800  0.30961500  0.44693700  1.0
  O  O42  1  0.63474500  0.81737300  0.25000000  1.0
  O  O43  1  0.30961500  0.15480800  0.55306300  1.0
  O  O44  1  0.30961500  0.15480800  0.94693700  1.0
  O  O45  1  0.50262300  0.49737700  0.35019500  1.0
  O  O46  1  0.50262300  0.49737700  0.14980500  1.0
  O  O47  1  0.49737700  0.50262300  0.85019500  1.0
  O  O48  1  0.49737700  0.50262300  0.64980500  1.0
  O  O49  1  0.69038500  0.84519200  0.44693700  1.0
  O  O50  1  0.69038500  0.84519200  0.05306300  1.0
  O  O51  1  0.36525500  0.18262700  0.75000000  1.0
  O  O52  1  0.50262300  0.00524600  0.14980500  1.0
  O  O53  1  0.50262300  0.00524600  0.35019500  1.0
  O  O54  1  0.49737700  0.99475400  0.64980500  1.0
  O  O55  1  0.84519200  0.69038500  0.94693700  1.0
  O  O56  1  0.49737700  0.99475400  0.85019500  1.0
  O  O57  1  0.66666700  0.33333300  0.44457700  1.0
  O  O58  1  0.66666700  0.33333300  0.05542300  1.0
  O  O59  1  0.84519200  0.69038500  0.55306300  1.0
  O  O60  1  0.81737300  0.63474500  0.75000000  1.0
  O  O61  1  0.81737300  0.18262700  0.75000000  1.0
  O  O62  1  0.84519200  0.15480800  0.55306300  1.0
  O  O63  1  0.84519200  0.15480800  0.94693700  1.0

Get direct link