BaIn

传统材料 TRA

MP-ID: mp-31509 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaIn

MP-ID

mp-31509

Elements

Sites

Density

5.6547

g/cm³

Volume

296.18

Å³

Cell a

5.5928

Cell b

7.6112

Cell c

7.6112

α Angle

113.92

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.72	6.9578	5.0	(0,1,0)
13.88	6.3802	6.1	(0,1,-1)
21.12	4.2057	3.0	(1,1,-1)
21.41	4.1501	4.7	(0,1,1)
25.61	3.4789	35.4	(0,2,0)
27.97	3.1901	24.5	(0,2,-2)
28.47	3.1348	58.6	(1,2,-1)
30.26	2.9540	100.0	(1,0,2)
30.26	2.9540	100.0	(1,2,0)
32.01	2.7964	70.7	(2,0,0)
32.31	2.7710	67.1	(1,2,-2)
33.13	2.7039	22.4	(0,2,1)
35.04	2.5612	1.3	(2,1,-1)
35.49	2.5292	2.2	(0,1,-3)
35.49	2.5292	2.2	(0,3,-1)
36.85	2.4394	3.7	(0,2,-3)
36.85	2.4394	3.7	(0,3,-2)
36.93	2.4343	10.3	(1,2,1)
38.83	2.3191	2.0	(2,1,1)
40.34	2.2360	1.1	(1,3,-2)
41.43	2.1796	19.4	(2,2,0)
42.18	2.1424	1.4	(1,0,3)
42.18	2.1424	1.4	(1,3,0)
42.51	2.1267	1.5	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.41639

eV/atom

Energy/atom

-2.75547

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0602

eV/atom

Volume/atom

37.02

Å³

c/a Ratio

1.3609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (5)

aaadmzlk aaadsnsf aaaemrzq aaaetywd aaafinar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31509

Reference Citation

The crystal structure and related material properties of BaIn were obtained from the Materials Project database (MP-ID: mp-31509, 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_BaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59279772
_cell_length_b   7.61120374
_cell_length_c   7.61120502
_cell_angle_alpha   113.91518293
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn
_chemical_formula_sum   'Ba4 In4'
_cell_volume   296.17726006
_cell_formula_units_Z   4
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  0.25000000  0.32258199  0.67741801  1.0
  Ba  Ba1  1  0.75000000  0.67741801  0.32258199  1.0
  Ba  Ba2  1  0.25000000  0.87510586  0.12489414  1.0
  Ba  Ba3  1  0.75000000  0.12489414  0.87510586  1.0
  In  In4  1  0.75000000  0.22538332  0.37850271  1.0
  In  In5  1  0.25000000  0.77461668  0.62149729  1.0
  In  In6  1  0.25000000  0.37850271  0.22538332  1.0
  In  In7  1  0.75000000  0.62149729  0.77461668  1.0

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