BaBrCl

弹性数据 ELA

MP-ID: mp-1012551 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

BaBrCl

MP-ID

mp-1012551

Elements

Sites

Density

4.3725

g/cm³

Volume

383.84

Å³

Cell a

8.2585

Cell b

4.8529

Cell c

9.5776

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
20.52	4.3289	5.6	(0,1,1)
21.45	4.1427	40.7	(1,0,2)
21.52	4.1292	7.9	(2,0,0)
23.20	3.8341	41.3	(1,1,1)
23.46	3.7918	2.5	(2,0,1)
28.33	3.1508	42.4	(1,1,2)
28.38	3.1449	3.9	(2,1,0)
28.54	3.1272	6.3	(2,0,2)
29.90	2.9879	100.0	(2,1,1)
30.01	2.9778	12.2	(1,0,3)
33.60	2.6671	28.0	(0,1,3)
33.88	2.6457	10.8	(3,0,1)
35.37	2.5381	28.9	(1,1,3)
37.05	2.4265	33.7	(0,2,0)
37.56	2.3944	15.0	(0,0,4)
37.69	2.3866	31.2	(3,0,2)
38.77	2.3229	14.1	(3,1,1)
40.25	2.2404	17.1	(2,1,3)
43.21	2.0937	13.6	(1,2,2)
43.25	2.0920	2.6	(2,2,0)
43.40	2.0848	4.9	(3,0,3)
43.55	2.0782	3.6	(1,1,4)
43.70	2.0714	6.6	(2,0,4)
43.85	2.0646	8.0	(4,0,0)

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Energy Properties

Formation Energy/atom

-2.61120

eV/atom

Energy/atom

-4.41269

eV/atom

Energy above Hull

0.1633

eV/atom

Uncorrected Energy

-17.9943

eV/atom

Volume/atom

31.99

Å³

c/a Ratio

1.1597

Electronic Properties

Metallic

Non-metal

Band Gap

4.484

Direct Gap

Yes

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

K_VRH

29.178

GPa

G_VRH

12.482

GPa

Young's Modulus E

32.773

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.338

Vickers Hardness Est.

0.243

GPa

Ductility

Brittle

Anisotropy

0.070

Lame λ

20.857

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0700

Homogeneous Poisson ν

0.3130

Homogeneity

0.3130

Related Tasks

Related computation task IDs (3)

aaacfqay aaadjqhr aaaelqtr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1012551

Reference Citation

The crystal structure and related material properties of BaBrCl were obtained from the Materials Project database (MP-ID: mp-1012551, 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_BaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25844646
_cell_length_b   4.85289062
_cell_length_c   9.57758653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBrCl
_chemical_formula_sum   'Ba4 Br4 Cl4'
_cell_volume   383.84416647
_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  0.26417941  0.25000000  0.12107399  1.0
  Ba  Ba1  1  0.73582059  0.75000000  0.87892601  1.0
  Ba  Ba2  1  0.76417941  0.25000000  0.37892601  1.0
  Ba  Ba3  1  0.23582059  0.75000000  0.62107399  1.0
  Br  Br4  1  0.02850431  0.25000000  0.82931716  1.0
  Br  Br5  1  0.97149569  0.75000000  0.17068284  1.0
  Br  Br6  1  0.52850431  0.25000000  0.67068284  1.0
  Br  Br7  1  0.47149569  0.75000000  0.32931716  1.0
  Cl  Cl8  1  0.14270203  0.25000000  0.43196587  1.0
  Cl  Cl9  1  0.85729797  0.75000000  0.56803413  1.0
  Cl  Cl10  1  0.64270203  0.25000000  0.06803413  1.0
  Cl  Cl11  1  0.35729797  0.75000000  0.93196587  1.0

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