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Be22Mo

Traditional Materials TRA

MP-ID: mp-30440 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula
Be22Mo
MP-ID
mp-30440
Elements
2
Sites
46
Density
2.5210
g/cm³
Volume
387.58
ų
Cell a
8.1839
Å
Cell b
8.1839
Å
Cell c
8.1838
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.25 6.6821 55.4 (1,0,0)
13.25 6.6821 55.4 (1,1,1)
21.72 4.0920 25.0 (1,-1,0)
21.72 4.0919 100.0 (2,1,1)
21.72 4.0919 25.0 (1,1,2)
25.53 3.4896 36.4 (2,0,1)
25.53 3.4896 18.2 (2,1,0)
25.53 3.4896 18.2 (2,2,1)
25.53 3.4896 36.4 (2,1,2)
30.90 2.8934 19.7 (2,0,2)
30.90 2.8934 9.9 (2,2,0)
33.76 2.6552 3.8 (2,-1,0)
33.76 2.6552 3.8 (1,-2,0)
33.76 2.6552 15.2 (3,1,1)
33.76 2.6552 15.2 (3,2,2)
33.76 2.6552 7.6 (2,2,3)
38.09 2.3625 21.6 (3,0,1)
38.09 2.3625 10.8 (3,1,0)
38.09 2.3625 5.4 (3,3,2)
38.09 2.3625 5.4 (1,1,-2)
38.09 2.3625 21.6 (3,2,3)
40.50 2.2274 4.2 (3,0,0)
40.50 2.2274 8.5 (3,0,2)
40.50 2.2274 4.2 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.05226
eV/atom
Energy/atom
-4.10064
eV/atom
Energy above Hull
0.0200
eV/atom
Uncorrected Energy
-5.3372
eV/atom
Volume/atom
8.43
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.957
Element Family
N/A
Solute Fraction
0.043
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.655
Family
Binary Alloy
Matrix Element
Be · 0.957

Related Tasks

Related computation task IDs (3)
aaacbopr aaaduuty aaaelkze

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30440
Reference Citation

The crystal structure and related material properties of Be22Mo were obtained from the Materials Project database (MP-ID: mp-30440, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Be22Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18387632
_cell_length_b   8.18387600
_cell_length_c   8.18381659
_cell_angle_alpha   60.00023607
_cell_angle_beta   60.00023737
_cell_angle_gamma   60.00049357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be22Mo
_chemical_formula_sum   'Be44 Mo2'
_cell_volume   387.58071716
_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
  Be  Be0  1  -0.00000000  0.00000000  0.00000000  1.0
  Be  Be1  1  -0.00000000  0.00000000  0.50000000  1.0
  Be  Be2  1  0.50000000  0.00000000  0.00000000  1.0
  Be  Be3  1  -0.00000000  0.50000000  0.00000000  1.0
  Be  Be4  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be5  1  0.50000000  0.50000000  0.00000000  1.0
  Be  Be6  1  -0.00000000  0.50000000  0.50000000  1.0
  Be  Be7  1  0.50000000  0.00000000  0.50000000  1.0
  Be  Be8  1  0.74025308  0.00974892  0.00976375  1.0
  Be  Be9  1  0.99024378  0.99024378  0.25975622  1.0
  Be  Be10  1  0.25975640  0.25975640  0.99024360  1.0
  Be  Be11  1  0.99025108  0.25974692  0.25976575  1.0
  Be  Be12  1  0.99025108  0.25974692  0.99023625  1.0
  Be  Be13  1  0.25974692  0.99025108  0.25976575  1.0
  Be  Be14  1  0.00974892  0.74025308  0.00976375  1.0
  Be  Be15  1  0.00975622  0.00975622  0.74024378  1.0
  Be  Be16  1  0.74024360  0.74024360  0.00975640  1.0
  Be  Be17  1  0.74025308  0.00974892  0.74023425  1.0
  Be  Be18  1  0.25974692  0.99025108  0.99023625  1.0
  Be  Be19  1  0.00974892  0.74025308  0.74023425  1.0
  Be  Be20  1  0.17612523  0.17612523  0.70439101  1.0
  Be  Be21  1  0.82386664  0.29561376  0.55664398  1.0
  Be  Be22  1  0.55664636  0.82387308  0.82388091  1.0
  Be  Be23  1  0.82387308  0.55664736  0.82388091  1.0
  Be  Be24  1  0.29561376  0.82386664  0.55664398  1.0
  Be  Be25  1  0.29560398  0.55665031  0.82387285  1.0
  Be  Be26  1  0.55665031  0.29560298  0.82387285  1.0
  Be  Be27  1  0.70438624  0.17613336  0.17612538  1.0
  Be  Be28  1  0.17613336  0.70438624  0.17612538  1.0
  Be  Be29  1  0.44335364  0.17612692  0.70440135  1.0
  Be  Be30  1  0.17612692  0.44335264  0.70440135  1.0
  Be  Be31  1  0.44335364  0.17612692  0.17611909  1.0
  Be  Be32  1  0.70438624  0.17613336  0.44335602  1.0
  Be  Be33  1  0.17613336  0.70438624  0.44335602  1.0
  Be  Be34  1  0.17612692  0.44335264  0.17611909  1.0
  Be  Be35  1  0.55664636  0.82387308  0.29559865  1.0
  Be  Be36  1  0.82387308  0.55664736  0.29559865  1.0
  Be  Be37  1  0.82387477  0.82387477  0.55664048  1.0
  Be  Be38  1  0.82387477  0.82387477  0.29560899  1.0
  Be  Be39  1  0.29561376  0.82386664  0.82387462  1.0
  Be  Be40  1  0.82386664  0.29561376  0.82387462  1.0
  Be  Be41  1  0.70439602  0.44334969  0.17612715  1.0
  Be  Be42  1  0.44334969  0.70439702  0.17612715  1.0
  Be  Be43  1  0.17612523  0.17612523  0.44335952  1.0
  Mo  Mo44  1  0.37500008  0.37500008  0.37499992  1.0
  Mo  Mo45  1  0.62499992  0.62499992  0.62500008  1.0
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