HPbBrO

弹性数据 ELA

MP-ID: mp-643727 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

HPbBrO

MP-ID

mp-643727

Elements

Sites

Density

6.3739

g/cm³

Volume

316.91

Å³

Cell a

4.1486

Cell b

7.5047

Cell c

10.1790

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
14.66	6.0405	10.2	(0,1,1)
17.42	5.0895	9.4	(0,0,2)
21.09	4.2122	57.9	(0,1,2)
23.15	3.8417	2.6	(1,0,1)
23.71	3.7524	10.2	(0,2,0)
25.30	3.5208	23.1	(0,2,1)
26.06	3.4197	100.0	(1,1,1)
28.88	3.0917	10.1	(0,1,3)
29.58	3.0202	18.9	(0,2,2)
30.24	2.9557	40.6	(1,1,2)
32.17	2.7829	3.8	(1,2,0)
33.38	2.6844	37.8	(1,2,1)
34.14	2.6264	52.4	(1,0,3)
35.27	2.5448	5.5	(0,0,4)
35.68	2.5167	9.1	(0,2,3)
36.24	2.4790	2.2	(1,1,3)
36.81	2.4417	10.2	(1,2,2)
37.00	2.4293	24.6	(0,3,1)
37.31	2.4100	24.4	(0,1,4)
40.17	2.2450	13.7	(0,3,2)
41.99	2.1517	22.1	(1,2,3)
42.94	2.1061	2.6	(0,2,4)
43.15	2.0963	5.3	(1,3,1)
43.64	2.0743	21.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.23698

eV/atom

Energy/atom

-4.66016

eV/atom

Energy above Hull

0.0955

eV/atom

Uncorrected Energy

-4.4884

eV/atom

Volume/atom

19.81

Å³

c/a Ratio

2.4536

Electronic Properties

Metallic

Non-metal

Band Gap

3.102

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

28.159

GPa

G_VRH

8.568

GPa

Young's Modulus E

23.337

GPa

Poisson Ratio ν

0.362

Pugh Ratio K/G

3.287

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.494

Lame λ

22.447

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4940

Homogeneous Poisson ν

0.3620

Debye Temperature

163.2

Sound Velocity

1,305.6

m/s

Homogeneity

0.3620

Related Tasks

Related computation task IDs (6)

aaabqenw aaadjumf aaadrads aaadyzlc aaaeuday aaafsdon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643727

Reference Citation

The crystal structure and related material properties of HPbBrO were obtained from the Materials Project database (MP-ID: mp-643727, 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_HPbBrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14855000
_cell_length_b   7.50472300
_cell_length_c   10.17900200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HPbBrO
_chemical_formula_sum   'H4 Pb4 Br4 O4'
_cell_volume   316.91018391
_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
  H  H0  1  0.25000000  0.79806700  0.11419300  1.0
  H  H1  1  0.25000000  0.29806700  0.38580700  1.0
  H  H2  1  0.75000000  0.20193300  0.88580700  1.0
  H  H3  1  0.75000000  0.70193300  0.61419300  1.0
  Pb  Pb4  1  0.25000000  0.69559600  0.41581500  1.0
  Pb  Pb5  1  0.25000000  0.19559600  0.08418500  1.0
  Pb  Pb6  1  0.75000000  0.30440400  0.58418500  1.0
  Pb  Pb7  1  0.75000000  0.80440400  0.91581500  1.0
  Br  Br8  1  0.75000000  0.55437200  0.17984700  1.0
  Br  Br9  1  0.75000000  0.05437200  0.32015300  1.0
  Br  Br10  1  0.25000000  0.44562800  0.82015300  1.0
  Br  Br11  1  0.25000000  0.94562800  0.67984700  1.0
  O  O12  1  0.25000000  0.87765200  0.03834700  1.0
  O  O13  1  0.25000000  0.37765200  0.46165300  1.0
  O  O14  1  0.75000000  0.12234800  0.96165300  1.0
  O  O15  1  0.75000000  0.62234800  0.53834700  1.0

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