AlHO2

Elasticity Data ELA

MP-ID: mp-625152 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

AlHO2

MP-ID

mp-625152

Elements

Sites

Density

3.4101

g/cm³

Volume

116.85

Å³

Cell a

4.3860

Cell b

9.3871

Cell c

2.8380

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
18.91	4.6935	7.3	(0,2,0)
22.37	3.9737	100.0	(1,1,0)
27.84	3.2046	7.9	(1,2,0)
35.23	2.5472	22.3	(1,3,0)
37.02	2.4286	1.5	(0,2,1)
37.76	2.3827	5.2	(1,0,1)
38.36	2.3468	10.2	(0,4,0)
39.00	2.3095	67.1	(1,1,1)
42.55	2.1246	46.0	(1,2,1)
43.75	2.0692	48.5	(1,4,0)
47.99	1.8957	1.8	(1,3,1)
50.46	1.8085	4.9	(0,4,1)
53.06	1.7259	2.1	(1,5,0)
53.72	1.7064	19.1	(2,1,1)
54.91	1.6720	3.3	(1,4,1)
56.54	1.6276	50.4	(2,2,1)
57.52	1.6023	12.1	(2,4,0)
59.04	1.5645	2.1	(0,6,0)
61.06	1.5176	8.1	(2,3,1)
63.04	1.4747	25.8	(1,5,1)
65.44	1.4262	6.8	(2,5,0)
65.81	1.4190	18.4	(0,0,2)
67.05	1.3959	4.7	(3,2,0)
67.08	1.3953	2.8	(2,4,1)

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Energy Properties

Formation Energy/atom

-2.65283

eV/atom

Energy/atom

-6.91199

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.0639

eV/atom

Volume/atom

7.30

Å³

c/a Ratio

0.6471

Electronic Properties

Metallic

Non-metal

Band Gap

5.564

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

K_VRH

144.446

GPa

G_VRH

113.213

GPa

Young's Modulus E

269.286

GPa

Poisson Ratio ν

0.189

Pugh Ratio K/G

1.276

Vickers Hardness Est.

20.920

GPa

Ductility

Ductile

Anisotropy

0.160

Lame λ

68.971

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1600

Homogeneous Poisson ν

0.1890

Debye Temperature

1,272.2

Sound Velocity

6,353.8

m/s

Homogeneity

0.1890

Related Tasks

Related computation task IDs (6)

aaabmjsi aaacmyel aaadsuhx aaaelpms aaaeuttm aaafcaqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-625152

Reference Citation

The crystal structure and related material properties of AlHO2 were obtained from the Materials Project database (MP-ID: mp-625152, 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_AlHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38599785
_cell_length_b   9.38706985
_cell_length_c   2.83801792
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlHO2
_chemical_formula_sum   'Al4 H4 O8'
_cell_volume   116.84593209
_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
  Al  Al0  1  0.45058442  0.35663112  0.25000000  1.0
  Al  Al1  1  0.04941558  0.85663112  0.25000000  1.0
  Al  Al2  1  0.54941558  0.64336888  0.75000000  1.0
  Al  Al3  1  0.95058442  0.14336888  0.75000000  1.0
  H  H4  1  0.08937638  0.59086319  0.25000000  1.0
  H  H5  1  0.41062362  0.09086319  0.25000000  1.0
  H  H6  1  0.91062362  0.40913681  0.75000000  1.0
  H  H7  1  0.58937638  0.90913681  0.75000000  1.0
  O  O8  1  0.79503533  0.69773069  0.25000000  1.0
  O  O9  1  0.70496467  0.19773069  0.25000000  1.0
  O  O10  1  0.20496467  0.30226931  0.75000000  1.0
  O  O11  1  0.29503533  0.80226931  0.75000000  1.0
  O  O12  1  0.30417412  0.55466246  0.25000000  1.0
  O  O13  1  0.19582588  0.05466246  0.25000000  1.0
  O  O14  1  0.69582588  0.44533754  0.75000000  1.0
  O  O15  1  0.80417412  0.94533754  0.75000000  1.0

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