MnBe2

传统材料 TRA

MP-ID: mp-11270 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MnBe2

MP-ID

mp-11270

Elements

Sites

Density

4.7099

g/cm³

Volume

102.90

Å³

Cell a

4.1810

Cell b

4.1810

Cell c

6.7967

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
24.59	3.6209	58.9	(1,0,-1,0)
24.59	3.6209	58.9	(0,1,-1,0)
24.59	3.6209	58.9	(1,-1,0,0)
26.22	3.3983	100.0	(0,0,0,2)
27.92	3.1957	19.3	(1,0,-1,1)
27.92	3.1957	38.7	(1,0,-1,-1)
27.92	3.1957	19.3	(0,1,-1,-1)
27.92	3.1957	38.6	(1,-1,0,1)
36.25	2.4779	12.4	(1,0,-1,2)
36.25	2.4779	12.4	(0,1,-1,2)
36.25	2.4779	12.4	(1,0,-1,-2)
36.25	2.4779	12.4	(0,1,-1,-2)
36.25	2.4779	24.7	(1,-1,0,2)
43.28	2.0905	70.5	(1,1,-2,0)
43.28	2.0905	70.5	(2,-1,-1,0)
43.28	2.0905	70.5	(1,-2,1,0)
47.33	1.9206	38.3	(1,0,-1,3)
47.33	1.9206	38.3	(0,1,-1,3)
47.33	1.9206	38.3	(1,0,-1,-3)
47.33	1.9206	38.3	(0,1,-1,-3)
47.33	1.9206	38.3	(1,-1,0,3)
47.33	1.9206	38.3	(1,-1,0,-3)
50.40	1.8105	12.0	(2,0,-2,0)
50.40	1.8105	12.0	(0,2,-2,0)

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Energy Properties

Formation Energy/atom

-0.25030

eV/atom

Energy/atom

-5.79725

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.9847

eV/atom

Volume/atom

8.57

Å³

c/a Ratio

1.6256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5035

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.053490

μB/Å³

Elastic Properties

K_VRH

-275.776

GPa

G_VRH

194.459

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.418

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-2.430

Lame λ

-405.415

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Be · 0.667

Related Tasks

Related computation task IDs (5)

aaadnclr aaadsxry aaaekwdj aaaetzxc aaafyijf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11270

Reference Citation

The crystal structure and related material properties of MnBe2 were obtained from the Materials Project database (MP-ID: mp-11270, 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_MnBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18102991
_cell_length_b   4.18102707
_cell_length_c   6.79667569
_cell_angle_alpha   89.99998279
_cell_angle_beta   89.99997755
_cell_angle_gamma   119.99941212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2
_chemical_formula_sum   'Mn4 Be8'
_cell_volume   102.89541086
_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
  Mn  Mn0  1  0.33333464  0.66666636  0.06260971  1.0
  Mn  Mn1  1  0.66666665  0.33333535  0.56290805  1.0
  Mn  Mn2  1  0.66666512  0.33333388  0.93708947  1.0
  Mn  Mn3  1  0.33333310  0.66666490  0.43739286  1.0
  Be  Be4  1  -0.00000006  1.00000006  0.00001056  1.0
  Be  Be5  1  -0.00000006  1.00000006  0.49998436  1.0
  Be  Be6  1  0.82974528  0.65949346  0.24999616  1.0
  Be  Be7  1  0.17023480  0.82976420  0.75000590  1.0
  Be  Be8  1  0.65955194  0.82977605  0.75000583  1.0
  Be  Be9  1  0.34050554  0.17025372  0.24999616  1.0
  Be  Be10  1  0.82973609  0.17026391  0.24999610  1.0
  Be  Be11  1  0.17022595  0.34044906  0.75000583  1.0

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