Ba(MoSe)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104001 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Ba(MoSe)3

MP-ID

mp-1104001

Elements

Sites

Density

6.7675

g/cm³

Volume

324.88

Å³

Cell a

9.0996

Cell b

9.0996

Cell c

4.5306

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
11.23	7.8805	95.1	(1,0,-1,0)
19.51	4.5498	9.1	(2,-1,-1,0)
22.57	3.9402	10.1	(2,0,-2,0)
22.64	3.9277	13.9	(1,0,-1,1)
27.79	3.2104	16.5	(2,-1,-1,1)
30.00	2.9785	41.0	(3,-1,-2,0)
30.06	2.9731	26.2	(2,0,-2,1)
34.13	2.6268	13.9	(3,0,-3,0)
36.09	2.4889	100.0	(3,-1,-2,1)
39.66	2.2725	10.7	(3,0,-3,1)
39.79	2.2653	42.7	(0,0,0,2)
41.31	2.1857	23.4	(4,-1,-3,0)
41.48	2.1771	7.4	(1,0,-1,2)
44.57	2.0330	45.6	(4,-2,-2,1)
44.69	2.0278	2.1	(2,-1,-1,2)
46.07	1.9701	1.5	(4,-4,0,0)
46.07	1.9701	3.1	(4,0,-4,0)
46.11	1.9686	33.3	(4,-1,-3,1)
46.23	1.9639	2.9	(2,0,-2,2)
50.48	1.8079	6.4	(5,-2,-3,0)
50.52	1.8067	1.8	(4,0,-4,1)
50.63	1.8031	18.4	(3,-1,-2,2)
53.27	1.7197	5.5	(5,-1,-4,0)
53.41	1.7155	7.7	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-1.00935

eV/atom

Energy/atom

-7.42987

eV/atom

Energy above Hull

0.0682

eV/atom

Uncorrected Energy

-7.2276

eV/atom

Volume/atom

23.21

Å³

c/a Ratio

0.4979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5435

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcmlp aaadnhte aaadqzrl aaaeufmq aaafierx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104001

Reference Citation

The crystal structure and related material properties of Ba(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1104001, 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_Ba(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09957825
_cell_length_b   9.09957825
_cell_length_c   4.53056000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(MoSe)3
_chemical_formula_sum   'Ba2 Mo6 Se6'
_cell_volume   324.88154214
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.25000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.75000000  1.0
  Mo  Mo2  1  0.03302500  0.84961700  0.25000000  1.0
  Mo  Mo3  1  0.81659100  0.96697500  0.25000000  1.0
  Mo  Mo4  1  0.15038300  0.18340900  0.25000000  1.0
  Mo  Mo5  1  0.96697500  0.15038300  0.75000000  1.0
  Mo  Mo6  1  0.18340900  0.03302500  0.75000000  1.0
  Mo  Mo7  1  0.84961700  0.81659100  0.75000000  1.0
  Se  Se8  1  0.36934900  0.06724600  0.25000000  1.0
  Se  Se9  1  0.69789700  0.63065100  0.25000000  1.0
  Se  Se10  1  0.93275400  0.30210300  0.25000000  1.0
  Se  Se11  1  0.63065100  0.93275400  0.75000000  1.0
  Se  Se12  1  0.30210300  0.36934900  0.75000000  1.0
  Se  Se13  1  0.06724600  0.69789700  0.75000000  1.0

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