Zn2Cr9O13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1046037 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zn2Cr9O13

MP-ID

mp-1046037

Elements

Sites

Density

4.9848

g/cm³

Volume

268.75

Å³

Cell a

3.0787

Cell b

5.2371

Cell c

16.9367

α Angle

97.78

β Angle

92.89

γ Angle

95.53

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.57	8.3730	5.5	(0,0,2)
18.88	4.6992	4.0	(0,1,-2)
21.46	4.1402	11.0	(0,1,2)
25.10	3.5481	6.7	(0,1,3)
25.44	3.5018	4.9	(0,1,-4)
29.20	3.0581	6.4	(1,0,0)
29.30	3.0477	30.1	(0,1,4)
29.35	3.0431	7.6	(1,0,-1)
29.68	3.0100	25.0	(0,1,-5)
30.47	2.9340	1.3	(1,0,-2)
31.79	2.8148	3.3	(1,0,2)
32.44	2.7601	16.2	(1,-1,0)
32.47	2.7578	6.8	(1,0,-3)
32.79	2.7309	9.9	(1,-1,1)
32.98	2.7157	26.0	(1,-1,-1)
33.90	2.6443	96.8	(0,1,5)
34.02	2.6350	35.3	(1,-1,2)
34.30	2.6141	100.0	(0,1,-6)
34.33	2.6121	16.2	(1,0,3)
34.39	2.6079	14.9	(1,-1,-2)
34.41	2.6062	45.5	(0,2,-1)
34.77	2.5803	12.0	(0,2,0)
34.91	2.5700	14.3	(0,2,-2)
35.21	2.5488	16.2	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.90317

eV/atom

Energy/atom

-7.30819

eV/atom

Energy above Hull

1.2470

eV/atom

Uncorrected Energy

-6.1864

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

5.5012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4011

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

N/A

Solute Fraction

0.458

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.368

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachnnh aaadwtge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046037

Reference Citation

The crystal structure and related material properties of Zn2Cr9O13 were obtained from the Materials Project database (MP-ID: mp-1046037, 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…

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Raw CIF Data

# generated using pymatgen
data_Zn2Cr9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07874400
_cell_length_b   5.23711806
_cell_length_c   16.93665304
_cell_angle_alpha   97.77827258
_cell_angle_beta   92.88869306
_cell_angle_gamma   95.52669183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Cr9O13
_chemical_formula_sum   'Zn2 Cr9 O13'
_cell_volume   268.75433333
_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
  Zn  Zn0  1  0.52095900  0.54474600  0.77431700  1.0
  Zn  Zn1  1  0.47904100  0.45525400  0.22568300  1.0
  Cr  Cr2  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr3  1  0.39032600  0.71983100  0.95821000  1.0
  Cr  Cr4  1  0.60967400  0.28016900  0.04179000  1.0
  Cr  Cr5  1  0.23561400  0.49449600  0.58403000  1.0
  Cr  Cr6  1  0.76438600  0.50550400  0.41597000  1.0
  Cr  Cr7  1  0.00516400  0.13093500  0.87802800  1.0
  Cr  Cr8  1  0.99483600  0.86906500  0.12197200  1.0
  Cr  Cr9  1  0.00331200  0.00456000  0.67034200  1.0
  Cr  Cr10  1  0.99668800  0.99544000  0.32965800  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.98641700  0.29210900  0.77702500  1.0
  O  O13  1  0.01358300  0.70789100  0.22297500  1.0
  O  O14  1  0.56777700  0.36204400  0.92505400  1.0
  O  O15  1  0.43222300  0.63795600  0.07494600  1.0
  O  O16  1  0.45390000  0.87083300  0.85396600  1.0
  O  O17  1  0.54610000  0.12916700  0.14603400  1.0
  O  O18  1  0.46167900  0.74959900  0.68312100  1.0
  O  O19  1  0.53832100  0.25040100  0.31687900  1.0
  O  O20  1  0.52668500  0.18640100  0.61479400  1.0
  O  O21  1  0.47331500  0.81359900  0.38520600  1.0
  O  O22  1  0.96283800  0.76136300  0.52223900  1.0
  O  O23  1  0.03716200  0.23863700  0.47776100  1.0

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