Mo9Se11

传统材料 TRA

MP-ID: mp-638048 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Mo9Se11

MP-ID

mp-638048

Elements

Sites

Density

5.9294

g/cm³

Volume

970.11

Å³

Cell a

9.5467

Cell b

9.5467

Cell c

12.2910

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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
10.70	8.2677	100.0	(1,0,-1,0)
12.90	6.8601	57.7	(1,0,-1,1)
14.41	6.1455	4.7	(0,0,0,2)
22.69	3.9182	4.6	(2,0,-2,1)
28.72	3.1089	18.2	(2,-1,-1,3)
29.06	3.0728	1.2	(0,0,0,4)
29.49	3.0285	15.0	(3,-1,-2,1)
30.73	2.9100	4.5	(2,0,-2,3)
32.13	2.7855	12.3	(3,-1,-2,2)
32.49	2.7559	10.0	(3,0,-3,0)
36.15	2.4847	15.9	(3,-1,-2,3)
36.43	2.4661	1.3	(2,0,-2,4)
37.69	2.3867	8.6	(4,-2,-2,0)
38.20	2.3563	18.3	(1,0,-1,5)
39.29	2.2930	2.9	(4,-3,-1,0)
39.29	2.2930	5.8	(4,-1,-3,0)
39.40	2.2867	2.3	(3,0,-3,3)
40.00	2.2541	7.0	(4,-1,-3,1)
41.20	2.1910	2.3	(3,-1,-2,4)
42.06	2.1484	24.8	(4,-1,-3,2)
43.90	2.0623	57.0	(4,-2,-2,3)
44.14	2.0516	1.3	(3,0,-3,4)
44.21	2.0485	15.5	(0,0,0,6)
45.32	2.0010	2.5	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.55353

eV/atom

Energy/atom

-20.15728

eV/atom

Energy above Hull

0.0652

eV/atom

Uncorrected Energy

-7.2934

eV/atom

Volume/atom

24.25

Å³

c/a Ratio

1.2875

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.550

Element Family

N/A

Solute Fraction

0.450

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Binary Alloy

Matrix Element

Se · 0.550

Related Tasks

Related computation task IDs (2)

aaacbawl aaadaenu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638048

Reference Citation

The crystal structure and related material properties of Mo9Se11 were obtained from the Materials Project database (MP-ID: mp-638048, 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_Mo9Se11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54666216
_cell_length_b   9.54666216
_cell_length_c   12.29101500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo9Se11
_chemical_formula_sum   'Mo18 Se22'
_cell_volume   970.11112150
_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
  Mo  Mo0  1  0.83942200  0.35631100  0.43876900  1.0
  Mo  Mo1  1  0.68071700  0.17850300  0.25000000  1.0
  Mo  Mo2  1  0.64368900  0.48311100  0.06123100  1.0
  Mo  Mo3  1  0.51688900  0.16057800  0.43876900  1.0
  Mo  Mo4  1  0.48311100  0.83942200  0.56123100  1.0
  Mo  Mo5  1  0.64368900  0.48311100  0.43876900  1.0
  Mo  Mo6  1  0.35631100  0.51688900  0.93876900  1.0
  Mo  Mo7  1  0.82149700  0.50221500  0.25000000  1.0
  Mo  Mo8  1  0.16057800  0.64368900  0.93876900  1.0
  Mo  Mo9  1  0.16057800  0.64368900  0.56123100  1.0
  Mo  Mo10  1  0.17850300  0.49778500  0.75000000  1.0
  Mo  Mo11  1  0.83942200  0.35631100  0.06123100  1.0
  Mo  Mo12  1  0.49778500  0.31928300  0.25000000  1.0
  Mo  Mo13  1  0.35631100  0.51688900  0.56123100  1.0
  Mo  Mo14  1  0.48311100  0.83942200  0.93876900  1.0
  Mo  Mo15  1  0.50221500  0.68071700  0.75000000  1.0
  Mo  Mo16  1  0.31928300  0.82149700  0.75000000  1.0
  Mo  Mo17  1  0.51688900  0.16057800  0.06123100  1.0
  Se  Se18  1  0.66666700  0.33333300  0.60219200  1.0
  Se  Se19  1  0.33333300  0.66666700  0.39780800  1.0
  Se  Se20  1  0.70710200  0.04049700  0.42173600  1.0
  Se  Se21  1  0.63004300  0.99380000  0.75000000  1.0
  Se  Se22  1  0.66660600  0.70710200  0.92173600  1.0
  Se  Se23  1  0.29289800  0.95950300  0.92173600  1.0
  Se  Se24  1  0.70710200  0.04049700  0.07826400  1.0
  Se  Se25  1  0.04049700  0.33339400  0.57826400  1.0
  Se  Se26  1  0.04049700  0.33339400  0.92173600  1.0
  Se  Se27  1  0.63624300  0.63004300  0.25000000  1.0
  Se  Se28  1  0.36375700  0.36995700  0.75000000  1.0
  Se  Se29  1  0.36995700  0.00620000  0.25000000  1.0
  Se  Se30  1  0.33339400  0.29289800  0.07826400  1.0
  Se  Se31  1  0.33339400  0.29289800  0.42173600  1.0
  Se  Se32  1  0.29289800  0.95950300  0.57826400  1.0
  Se  Se33  1  0.99380000  0.36375700  0.25000000  1.0
  Se  Se34  1  0.33333300  0.66666700  0.10219200  1.0
  Se  Se35  1  0.95950300  0.66660600  0.07826400  1.0
  Se  Se36  1  0.95950300  0.66660600  0.42173600  1.0
  Se  Se37  1  0.66660600  0.70710200  0.57826400  1.0
  Se  Se38  1  0.00620000  0.63624300  0.75000000  1.0
  Se  Se39  1  0.66666700  0.33333300  0.89780800  1.0

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